2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 627339
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCCC1)CC(=O)Nc1cn(nc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1CC(=O)Nc1cnn(c1)C)C
• InChI: InChI=1S/C20H29N5O/c1-23(2)13-16-7-9-17(10-8-16)19-6-4-5-11-25(19)15-20(26)22-18-12-21-24(3)14-18/h7-10,12,14,19H,4-6,11,13,15H2,1-3H3,(H,22,26)
• InChIKey: RCCIQZVDCMDEQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.435926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.621215
• LogD (pH = 7.4): 0.4132822
• Log P: 2.1063178
• 摩尔折射率: 118.2209 cm^3
• 极化性: 40.42487 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.72
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6