N-butyl-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 714554
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CCC(C(=O)N(CCCC)C)C1)CCc1ncccc1
• Canonical SMILES: CCCCN(C(=O)C1CCC(=O)N(C1)CCc1ccccn1)C
• InChI: InChI=1S/C18H27N3O2/c1-3-4-12-20(2)18(23)15-8-9-17(22)21(14-15)13-10-16-7-5-6-11-19-16/h5-7,11,15H,3-4,8-10,12-14H2,1-2H3
• InChIKey: WGQSGWWKQUYEIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.212908
• LogD (pH = 7.4): 1.2562968
• Log P: 1.2568812
• 摩尔折射率: 89.9636 cm^3
• 极化性: 35.057068 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.21
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7