N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 720895
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc2c1CCC2)C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H28N4O/c1-12(2)21-9-7-13(8-10-21)17(22)20(3)11-16-14-5-4-6-15(14)18-19-16/h12-13H,4-11H2,1-3H3,(H,18,19)
• InChIKey: IPFJWFHTHPOATO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-isopropyl-N-methylpiperidine-4-carboxamide
• 别名: 1-isopropyl-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.661929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8287421
• LogD (pH = 7.4): -0.41906205
• Log P: 1.5073323
• 摩尔折射率: 89.7879 cm^3
• 极化性: 34.03337 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.86
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4