1-(cyclohexylmethyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 563033
• 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)N(CCc2cn(nc2)C)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C20H32N4O2/c1-22(11-10-17-12-21-23(2)13-17)20(26)18-8-9-19(25)24(15-18)14-16-6-4-3-5-7-16/h12-13,16,18H,3-11,14-15H2,1-2H3
• InChIKey: GBIHWJIBOYXPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6628722
• LogD (pH = 7.4): 1.6629733
• Log P: 1.6629746
• 摩尔折射率: 113.4731 cm^3
• 极化性: 39.327633 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.81
• LOG S: -3.01
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6