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

• ChemBase编号: 379609
• 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)NCCc1ncccc1C)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCc1ncccc1C
• InChI: InChI=1S/C21H31N3O2/c1-16-6-5-12-22-19(16)11-13-23-21(26)18-9-10-20(25)24(15-18)14-17-7-3-2-4-8-17/h5-6,12,17-18H,2-4,7-11,13-15H2,1H3,(H,23,26)
• InChIKey: TZLJQBYYTVUGIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.724073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2058337
• LogD (pH = 7.4): 2.3350623
• Log P: 2.3370109
• 摩尔折射率: 101.9795 cm^3
• 极化性: 39.775738 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.04
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6