N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 474364
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(c2ccc(CNC(=O)CCCc3c[nH]nc3)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H28N4O/c1-16-4-3-11-24(15-16)19-9-7-17(8-10-19)12-21-20(25)6-2-5-18-13-22-23-14-18/h7-10,13-14,16H,2-6,11-12,15H2,1H3,(H,21,25)(H,22,23)
• InChIKey: IFLJHQVWFQQWKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.301571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9390972
• LogD (pH = 7.4): 3.2627285
• Log P: 3.268905
• 摩尔折射率: 102.6287 cm^3
• 极化性: 38.602962 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.01
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7