N-methyl-2-[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)amino]pyridine-4-carboxamide

• ChemBase编号: 709059
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(CC(Nc2nccc(C(=O)NC)c2)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CNC(=O)c1ccnc(c1)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C23H32N4O/c1-17(2)13-18-6-8-19(9-7-18)15-27-12-4-5-21(16-27)26-22-14-20(10-11-25-22)23(28)24-3/h6-11,14,17,21H,4-5,12-13,15-16H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: UISDABWAAOBDSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)amino]pyridine-4-carboxamide
• IUPAC传统名: N-methyl-2-[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)amino]pyridine-4-carboxamide
• 别名: 2-{[1-(4-isobutylbenzyl)-3-piperidinyl]amino}-N-methylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.236903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86662495
• LogD (pH = 7.4): 2.6118603
• Log P: 3.7953854
• 摩尔折射率: 117.0182 cm^3
• 极化性: 43.98149 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 4.04
• LOG S: -5.42
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7