1-cyclohexyl-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 369259
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1n(cc(c1)CCN(C(=O)C1CCN(CC1)C1CCCCC1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H32N4O/c1-21(11-8-16-14-20-22(2)15-16)19(24)17-9-12-23(13-10-17)18-6-4-3-5-7-18/h14-15,17-18H,3-13H2,1-2H3
• InChIKey: SQBKAXZCTSWINF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.3153323
• LogD (pH = 7.4): -0.3990101
• Log P: 2.1439545
• 摩尔折射率: 109.2708 cm^3
• 极化性: 37.79553 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 2.05
• LOG S: -3.38
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3