1-cyclopentyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 733197
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)C1CN(C2CCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C20H31N3O2/c1-16-7-4-11-19(24)23(16)14-6-12-21-20(25)17-8-5-13-22(15-17)18-9-2-3-10-18/h4,7,11,17-18H,2-3,5-6,8-10,12-15H2,1H3,(H,21,25)
• InChIKey: HRVXGVQVYNRPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.9965725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9516132
• LogD (pH = 7.4): -1.1801786
• Log P: 1.5216683
• 摩尔折射率: 103.0056 cm^3
• 极化性: 38.838844 Å^3
• 极化表面积: 52.65 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: 1.76
• LOG S: -3.22
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6