N-(4-chloro-3-methylphenyl)-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}acetamide

• ChemBase编号: 561372
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: N1(Cc2ncccc2)CCC(NCC(=O)Nc2cc(c(cc2)Cl)C)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CNC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H25ClN4O/c1-15-12-17(5-6-19(15)21)24-20(26)13-23-16-7-10-25(11-8-16)14-18-4-2-3-9-22-18/h2-6,9,12,16,23H,7-8,10-11,13-14H2,1H3,(H,24,26)
• InChIKey: ALJMNCRNEKRPTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}acetamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}acetamide
• 别名: N-(4-chloro-3-methylphenyl)-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.475463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0844036
• LogD (pH = 7.4): 0.9885685
• Log P: 2.4519515
• 摩尔折射率: 106.2859 cm^3
• 极化性: 40.89741 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -2.68
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6