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

• ChemBase编号: 408139
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1ncccc1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCCc1ccccn1
• InChI: InChI=1S/C21H31N3O2/c25-20-12-11-18(16-24(20)15-17-7-2-1-3-8-17)21(26)23-14-6-10-19-9-4-5-13-22-19/h4-5,9,13,17-18H,1-3,6-8,10-12,14-16H2,(H,23,26)
• InChIKey: BWAXATSVGRJUOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.715159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0648718
• LogD (pH = 7.4): 2.1116183
• Log P: 2.1122506
• 摩尔折射率: 101.6933 cm^3
• 极化性: 39.85226 Å^3

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.11