N-(cyclohexylmethyl)-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 471828
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: N1(C(=O)CCC(C(=O)NCC2CCCCC2)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCC1CCCCC1
• InChI: InChI=1S/C21H29FN2O2/c22-19-8-4-7-16(13-19)11-12-24-15-18(9-10-20(24)25)21(26)23-14-17-5-2-1-3-6-17/h4,7-8,13,17-18H,1-3,5-6,9-12,14-15H2,(H,23,26)
• InChIKey: AIWNJNPZQPWYPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(cyclohexylmethyl)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1776285
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1541402
• LogD (pH = 7.4): 3.1541405
• Log P: 3.1541405
• 摩尔折射率: 99.8894 cm^3
• 极化性: 38.572876 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.44
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6