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methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoate

ChemBase ID: 370219
Molecular Formular: C19H30N2O2
Molecular Mass: 318.4537
Monoisotopic Mass: 318.23072821
SMILES and InChIs

SMILES:
[C@H]1([C@@H](CCN(C1)Cc1ccc(cc1)C)N(C)C)CCC(=O)OC
Canonical SMILES:
COC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1ccc(cc1)C
InChI:
InChI=1S/C19H30N2O2/c1-15-5-7-16(8-6-15)13-21-12-11-18(20(2)3)17(14-21)9-10-19(22)23-4/h5-8,17-18H,9-14H2,1-4H3/t17-,18+/m0/s1
InChIKey:
ZNZCCMYARVGVHR-ZWKOTPCHSA-N

Cite this record

CBID:370219 http://www.chembase.cn/molecule-370219.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoate
IUPAC Traditional name
methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoate
Synonyms
methyl 3-[(3S*,4R*)-4-(dimethylamino)-1-(4-methylbenzyl)-3-piperidinyl]propanoate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -2.6998248  LogD (pH = 7.4) -0.5093962 
Log P 2.6489832  Molar Refractivity 95.1459 cm3
Polarizability 37.288555 Å3 Polar Surface Area 32.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.37  LOG S -1.84 
Polar Surface Area 32.78 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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