1-cyclopentyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 435178
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(CC(C(=O)NCc2c(c(c(cn2)C)OC)C)CCC1=O)C1CCCC1
• Canonical SMILES: COc1c(C)cnc(c1C)CNC(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-13-10-21-17(14(2)19(13)26-3)11-22-20(25)15-8-9-18(24)23(12-15)16-6-4-5-7-16/h10,15-16H,4-9,11-12H2,1-3H3,(H,22,25)
• InChIKey: IDUASZFRPMNCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.173465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74113965
• LogD (pH = 7.4): 1.6384186
• Log P: 1.6961669
• 摩尔折射率: 99.4527 cm^3
• 极化性: 38.546593 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.15
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5