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(2S)-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-4-methyl-2-phenylpiperazine

ChemBase ID: 323899
Molecular Formular: C23H26N4O3
Molecular Mass: 406.47754
Monoisotopic Mass: 406.20049071
SMILES and InChIs

SMILES:
N1(C(=O)c2n[nH]c(c2)COc2c(OC)cccc2)[C@H](CN(CC1)C)c1ccccc1
Canonical SMILES:
COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCN(C[C@@H]1c1ccccc1)C
InChI:
InChI=1S/C23H26N4O3/c1-26-12-13-27(20(15-26)17-8-4-3-5-9-17)23(28)19-14-18(24-25-19)16-30-22-11-7-6-10-21(22)29-2/h3-11,14,20H,12-13,15-16H2,1-2H3,(H,24,25)/t20-/m1/s1
InChIKey:
PKRCOQYBAOGQHI-HXUWFJFHSA-N

Cite this record

CBID:323899 http://www.chembase.cn/molecule-323899.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-4-methyl-2-phenylpiperazine
IUPAC Traditional name
(2S)-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-4-methyl-2-phenylpiperazine
Synonyms
(2S)-1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-4-methyl-2-phenylpiperazine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.071369  H Acceptors
H Donor LogD (pH = 5.5) 1.6956382 
LogD (pH = 7.4) 2.841577  Log P 2.9217641 
Molar Refractivity 115.9946 cm3 Polarizability 44.2036 Å3
Polar Surface Area 70.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.37  LOG S -4.17 
Polar Surface Area 70.69 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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