1-[2-(3-fluorophenyl)ethyl]-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 553265
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: n1(ncc(c1)CNC(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1)c1c(C)cccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C25H27FN4O2/c1-18-5-2-3-8-23(18)30-16-20(15-28-30)14-27-25(32)21-9-10-24(31)29(17-21)12-11-19-6-4-7-22(26)13-19/h2-8,13,15-16,21H,9-12,14,17H2,1H3,(H,27,32)
• InChIKey: ZMNRJYINKJQSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.854131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3635387
• LogD (pH = 7.4): 3.3635697
• Log P: 3.3635702
• 摩尔折射率: 122.1599 cm^3
• 极化性: 46.673416 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.94
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7