3-[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 607680
• 分子式: C22H27ClN4O2
• 平均质量: 414.92838
• 单一同位素质量: 414.1822538
• SMILES: N1(C(=O)c2cc(ncc2)Cl)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: Clc1nccc(c1)C(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H27ClN4O2/c1-26(14-10-19-6-2-3-11-24-19)21(28)8-7-17-5-4-13-27(16-17)22(29)18-9-12-25-20(23)15-18/h2-3,6,9,11-12,15,17H,4-5,7-8,10,13-14,16H2,1H3
• InChIKey: XMOIHWCNSDJLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(2-chloroisonicotinoyl)-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): 2.0837429
• LogD (pH = 7.4): 2.1271327
• Log P: 2.127717
• 摩尔折射率: 114.3685 cm^3
• 极化性: 43.64198 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -4.32
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 7