1-(cyclohexylmethyl)-6-oxo-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 334557
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCC(C(=O)NCc2cn(nc2)C(C)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)24-13-17(11-22-24)10-21-20(26)18-8-9-19(25)23(14-18)12-16-6-4-3-5-7-16/h11,13,15-16,18H,3-10,12,14H2,1-2H3,(H,21,26)
• InChIKey: FMZFGEDGWSLNSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(1-isopropylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.55046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9239494
• LogD (pH = 7.4): 1.9240193
• Log P: 1.9240203
• 摩尔折射率: 112.9888 cm^3
• 极化性: 39.32558 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.15
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5