N-[(3-chlorophenyl)methyl]-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 428493
• 分子式: C22H26ClN3O2
• 平均质量: 399.91374
• 单一同位素质量: 399.17135477
• SMILES: C(=O)(c1c(nccc1)C)N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)c1cccnc1C
• InChI: InChI=1S/C22H26ClN3O2/c1-16-20(6-3-11-24-16)22(28)26-12-9-17(10-13-26)7-8-21(27)25-15-18-4-2-5-19(23)14-18/h2-6,11,14,17H,7-10,12-13,15H2,1H3,(H,25,27)
• InChIKey: DAUORBUGAKVMAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chlorobenzyl)-3-{1-[(2-methyl-3-pyridinyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.635616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5918689
• LogD (pH = 7.4): 2.6358747
• Log P: 2.636468
• 摩尔折射率: 111.0587 cm^3
• 极化性: 42.543766 Å^3
• 极化表面积: 62.3 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: 2.69
• LOG S: -5.73
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6