3-(1-methyl-1H-pyrazol-5-yl)-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 684384
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(nccc1CCC(=O)NCc1ccc(N2CC(CCC2)C)cc1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)CCc1ccnn1C
• InChI: InChI=1S/C20H28N4O/c1-16-4-3-13-24(15-16)19-7-5-17(6-8-19)14-21-20(25)10-9-18-11-12-22-23(18)2/h5-8,11-12,16H,3-4,9-10,13-15H2,1-2H3,(H,21,25)
• InChIKey: QTYWCMJBGKPEHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-[4-(3-methylpiperidin-1-yl)benzyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.717016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3823228
• LogD (pH = 7.4): 2.7059298
• Log P: 2.712106
• 摩尔折射率: 113.2752 cm^3
• 极化性: 38.521873 Å^3
• 极化表面积: 50.16 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: 2.07
• LOG S: -3.45
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6