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

• ChemBase编号: 394554
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: N1(c2ncccc2Cl)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)c1ncccc1Cl
• InChI: InChI=1S/C21H27ClN4O/c1-25(15-11-18-7-2-3-12-23-18)20(27)10-9-17-6-5-14-26(16-17)21-19(22)8-4-13-24-21/h2-4,7-8,12-13,17H,5-6,9-11,14-16H2,1H3
• InChIKey: JNFDWUPNSFRZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-chloropyridin-2-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(3-chloropyridin-2-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(3-chloro-2-pyridinyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.203031
• LogD (pH = 7.4): 3.3105772
• Log P: 3.312049
• 摩尔折射率: 109.1775 cm^3
• 极化性: 41.886253 Å^3
• 极化表面积: 49.33 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: 2.97
• LOG S: -5.41
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7