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

• ChemBase编号: 570469
• 分子式: C21H27ClN4O2
• 平均质量: 402.91768
• 单一同位素质量: 402.1822538
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)C1CN(C(=O)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H27ClN4O2/c1-4-26-15(3)19(14(2)24-26)11-23-21(28)17-7-10-20(27)25(13-17)12-16-5-8-18(22)9-6-16/h5-6,8-9,17H,4,7,10-13H2,1-3H3,(H,23,28)
• InChIKey: OWCRHVMGFFSFQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.772043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.050666
• LogD (pH = 7.4): 2.0525868
• Log P: 2.0526114
• 摩尔折射率: 121.9836 cm^3
• 极化性: 42.155903 Å^3
• 极化表面积: 67.23 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: 2.23
• LOG S: -4.87
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5