1-cycloheptyl-6-oxo-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 332178
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1CN(C(=O)CC1)C1CCCCCC1)C(C)C
• Canonical SMILES: CC(N(C(=O)C1CCC(=O)N(C1)C1CCCCCC1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C23H38N4O2/c1-16(2)26(15-21-17(3)24-25(5)18(21)4)23(29)19-12-13-22(28)27(14-19)20-10-8-6-7-9-11-20/h16,19-20H,6-15H2,1-5H3
• InChIKey: JRMWSTOUXVRRIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-isopropyl-6-oxo-N-[(trimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-isopropyl-6-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6061118
• LogD (pH = 7.4): 2.6081576
• Log P: 2.6081839
• 摩尔折射率: 127.4969 cm^3
• 极化性: 44.686356 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.95
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4