1-(cyclohexylmethyl)-6-oxo-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 601970
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(Cn3nccc3)cccc2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C24H32N4O2/c29-23-12-11-22(17-27(23)16-19-7-2-1-3-8-19)24(30)25-15-20-9-4-5-10-21(20)18-28-14-6-13-26-28/h4-6,9-10,13-14,19,22H,1-3,7-8,11-12,15-18H2,(H,25,30)
• InChIKey: XBSJNQBGBBXNAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-6-oxo-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-6-oxo-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.512164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.874987
• LogD (pH = 7.4): 2.875109
• Log P: 2.8751104
• 摩尔折射率: 128.434 cm^3
• 极化性: 45.22721 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.5
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7