N-(3-chloro-4-methoxyphenyl)-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 840740
• 分子式: C22H28ClN3O2
• 平均质量: 401.92962
• 单一同位素质量: 401.18700483
• SMILES: N1(Cc2nc(ccc2)C)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H28ClN3O2/c1-16-5-3-7-19(24-16)15-26-12-4-6-17(14-26)8-11-22(27)25-18-9-10-21(28-2)20(23)13-18/h3,5,7,9-10,13,17H,4,6,8,11-12,14-15H2,1-2H3,(H,25,27)
• InChIKey: KOWPFFHQVSGCHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.42627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2808747
• LogD (pH = 7.4): 3.0151818
• Log P: 3.574722
• 摩尔折射率: 113.5394 cm^3
• 极化性: 43.757187 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.91
• LOG S: -5.04
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6