1-(cyclohexylmethyl)-6-oxo-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 471544
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(n3ncnc3)cc2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C22H29N5O2/c28-21-11-8-19(14-26(21)13-18-4-2-1-3-5-18)22(29)24-12-17-6-9-20(10-7-17)27-16-23-15-25-27/h6-7,9-10,15-16,18-19H,1-5,8,11-14H2,(H,24,29)
• InChIKey: CCZGDGQNQODAQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-6-oxo-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-6-oxo-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.383147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.121978
• LogD (pH = 7.4): 2.1220748
• Log P: 2.122076
• 摩尔折射率: 112.4538 cm^3
• 极化性: 43.259605 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.2
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6