3-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 397387
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)CCC(=O)N1CCCC1)n1cccn1
• InChI: InChI=1S/C23H32N4O/c1-19-5-7-22(27-14-4-11-24-27)21(17-19)18-25-15-9-20(10-16-25)6-8-23(28)26-12-2-3-13-26/h4-5,7,11,14,17,20H,2-3,6,8-10,12-13,15-16,18H2,1H3
• InChIKey: RBNJNEVIDRDSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 1-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.08480643
• LogD (pH = 7.4): 1.2900156
• Log P: 3.2663703
• Molar Refractivity: 114.7182 cm^3
• Polarizability: 44.40067 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -3.91
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6