1-[2-(4-chlorophenyl)ethyl]-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 529827
• 分子式: C21H25ClN4O2
• 平均质量: 400.9018
• 单一同位素质量: 400.16660374
• SMILES: n1[nH]c2c(c1CNC(=O)C1CN(C(=O)CC1)CCc1ccc(Cl)cc1)CCC2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H25ClN4O2/c22-16-7-4-14(5-8-16)10-11-26-13-15(6-9-20(26)27)21(28)23-12-19-17-2-1-3-18(17)24-25-19/h4-5,7-8,15H,1-3,6,9-13H2,(H,23,28)(H,24,25)
• InChIKey: GOTJNALRHRLTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.747584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3829954
• LogD (pH = 7.4): 2.3831065
• Log P: 2.3831081
• 摩尔折射率: 109.4233 cm^3
• 极化性: 41.51835 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.64
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6