N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-cyclopentyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 445139
• 分子式: C21H25ClN4O2
• 平均质量: 400.9018
• 单一同位素质量: 400.16660374
• SMILES: N1(CC(C(=O)NCc2c(n[nH]c2)c2ccc(cc2)Cl)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C21H25ClN4O2/c22-17-8-5-14(6-9-17)20-16(12-24-25-20)11-23-21(28)15-7-10-19(27)26(13-15)18-3-1-2-4-18/h5-6,8-9,12,15,18H,1-4,7,10-11,13H2,(H,23,28)(H,24,25)
• InChIKey: FCLCGKFBSUVWHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.318197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9043865
• LogD (pH = 7.4): 2.9044988
• Log P: 2.9045002
• 摩尔折射率: 108.8426 cm^3
• 极化性: 43.004166 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: 3.0
• LOG S: -5.0
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5