1-(cyclohexylmethyl)-N-methyl-6-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 437287
• 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)N(Cc2ccc(n3nccc3)cc2)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C24H32N4O2/c1-26(16-20-8-11-22(12-9-20)28-15-5-14-25-28)24(30)21-10-13-23(29)27(18-21)17-19-6-3-2-4-7-19/h5,8-9,11-12,14-15,19,21H,2-4,6-7,10,13,16-18H2,1H3
• InChIKey: IZXOKMKLDIEQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0322144
• LogD (pH = 7.4): 3.0322711
• Log P: 3.0322719
• 摩尔折射率: 118.1764 cm^3
• 极化性: 45.984325 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.38
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6