1-(cyclohexylmethyl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 844714
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c(cncc2)C)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(N(Cc1ccncc1C)C)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c1-16-12-22-11-10-18(16)14-23(2)21(26)19-8-9-20(25)24(15-19)13-17-6-4-3-5-7-17/h10-12,17,19H,3-9,13-15H2,1-2H3
• InChIKey: LTTYCAINTCPHGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9666022
• LogD (pH = 7.4): 2.2368457
• Log P: 2.2422023
• 摩尔折射率: 102.699 cm^3
• 极化性: 39.773167 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.58
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5