N-methyl-3-(1-methylpiperidin-2-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 645135
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(C(CCC(=O)N(CCc2ncccc2)C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C17H27N3O/c1-19-13-6-4-8-16(19)9-10-17(21)20(2)14-11-15-7-3-5-12-18-15/h3,5,7,12,16H,4,6,8-11,13-14H2,1-2H3
• InChIKey: XPPCUDWGSMYPCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methylpiperidin-2-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-(1-methylpiperidin-2-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-(1-methylpiperidin-2-yl)-N-(2-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8299066
• LogD (pH = 7.4): -0.42203352
• Log P: 1.5696547
• 摩尔折射率: 85.5878 cm^3
• 极化性: 33.53766 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.81
• LOG S: -1.56
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6