1-cyclohexyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 758998
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: n1n(cc(c1)CCCN(C(=O)C1CCN(CC1)C1CCCCC1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H34N4O/c1-22(12-6-7-17-15-21-23(2)16-17)20(25)18-10-13-24(14-11-18)19-8-4-3-5-9-19/h15-16,18-19H,3-14H2,1-2H3
• InChIKey: SOSXORPWHPJYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.8707658
• LogD (pH = 7.4): 0.045558553
• Log P: 2.5885231
• 摩尔折射率: 113.8718 cm^3
• 极化性: 39.638012 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 2.48
• LOG S: -3.85
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0