1-(cyclohexylmethyl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 719560
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(nc(cc2C)C)OC)C1)CC1CCCCC1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)C1CCC(=O)N(C1)CC1CCCCC1)C
• InChI: InChI=1S/C22H33N3O3/c1-15-11-16(2)24-22(28-3)19(15)12-23-21(27)18-9-10-20(26)25(14-18)13-17-7-5-4-6-8-17/h11,17-18H,4-10,12-14H2,1-3H3,(H,23,27)
• InChIKey: ZDTDJCRBZOBIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.423744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5601509
• LogD (pH = 7.4): 2.586338
• Log P: 2.5866826
• 摩尔折射率: 109.1705 cm^3
• 极化性: 42.225147 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.56
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6