1-(cyclohexylmethyl)-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide

• ChemBase编号: 520969
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCCc1ncccc1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCCCc1ccccn1
• InChI: InChI=1S/C22H33N3O2/c26-21-13-12-19(17-25(21)16-18-8-2-1-3-9-18)22(27)24-15-7-5-11-20-10-4-6-14-23-20/h4,6,10,14,18-19H,1-3,5,7-9,11-13,15-17H2,(H,24,27)
• InChIKey: LITRWUCAGHUMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-6-oxo-N-[4-(2-pyridinyl)butyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.787655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.224206
• LogD (pH = 7.4): 2.5503025
• Log P: 2.5568192
• 摩尔折射率: 106.2943 cm^3
• 极化性: 41.618412 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.52
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8