1-[(4-chlorophenyl)methyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 520071
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C1CN(C(=O)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H23ClN4O2/c1-12-17(13(2)23-22-12)9-21-19(26)15-5-8-18(25)24(11-15)10-14-3-6-16(20)7-4-14/h3-4,6-7,15H,5,8-11H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: ZUTVTBBLOZNVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.512258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5692996
• LogD (pH = 7.4): 1.5720915
• Log P: 1.5721272
• 摩尔折射率: 102.019 cm^3
• 极化性: 38.56362 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.97
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5