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3-[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

ChemBase ID: 470716
Molecular Formular: C24H31N5O2
Molecular Mass: 421.53524
Monoisotopic Mass: 421.24777526
SMILES and InChIs

SMILES:
C(=O)(N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1)c1c(nccc1)C
Canonical SMILES:
O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1cccnc1C
InChI:
InChI=1S/C24H31N5O2/c1-19-21(7-4-12-25-19)24(31)29-13-5-6-20(18-29)9-10-23(30)28-16-14-27(15-17-28)22-8-2-3-11-26-22/h2-4,7-8,11-12,20H,5-6,9-10,13-18H2,1H3
InChIKey:
NJGFNODPPLIJRT-UHFFFAOYSA-N

Cite this record

CBID:470716 http://www.chembase.cn/molecule-470716.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
IUPAC Traditional name
3-[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
Synonyms
1-(3-{1-[(2-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}propanoyl)-4-(2-pyridinyl)piperazine

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)
H Acceptors H Donor
LogD (pH = 5.5) 0.81297493  LogD (pH = 7.4) 1.6820756 
Log P 1.724605  Molar Refractivity 121.1662 cm3
Polarizability 45.719242 Å3 Polar Surface Area 69.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.2  LOG S -4.67 
Polar Surface Area 69.64 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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