N-cyclopropyl-2-[3-(3-methylphenyl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 521993
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H25N3O/c1-15-4-2-5-16(12-15)18-6-3-11-24(14-18)20-13-17(9-10-22-20)21(25)23-19-7-8-19/h2,4-5,9-10,12-13,18-19H,3,6-8,11,14H2,1H3,(H,23,25)
• InChIKey: AMPHYAVWCJHIGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[3-(3-methylphenyl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[3-(3-methylphenyl)piperidin-1-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[3-(3-methylphenyl)-1-piperidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.412318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.800595
• LogD (pH = 7.4): 3.8597078
• Log P: 3.86052
• 摩尔折射率: 101.5793 cm^3
• 极化性: 37.95999 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.86
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4