N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-3-(pyridin-4-yl)propanamide

• ChemBase编号: 371801
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(c2ccc(CNC(=O)CCc3ccncc3)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)CCc1ccncc1
• InChI: InChI=1S/C21H27N3O/c1-17-3-2-14-24(16-17)20-7-4-19(5-8-20)15-23-21(25)9-6-18-10-12-22-13-11-18/h4-5,7-8,10-13,17H,2-3,6,9,14-16H2,1H3,(H,23,25)
• InChIKey: IANRPONZIATRAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-3-(pyridin-4-yl)propanamide
• 别名: N-[4-(3-methylpiperidin-1-yl)benzyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.681682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.85625
• LogD (pH = 7.4): 3.2945642
• Log P: 3.3024797
• 摩尔折射率: 102.1834 cm^3
• 极化性: 39.06582 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.61
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6