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

• ChemBase编号: 774941
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1CCN(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)C1CCCCC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H36N4O2/c1-16-20(17(2)23(3)22-16)15-25(13-14-26)21(27)18-9-11-24(12-10-18)19-7-5-4-6-8-19/h18-19,26H,4-15H2,1-3H3
• InChIKey: QPVGDVBVARKBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-(2-hydroxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-(2-hydroxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-(2-hydroxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9651338
• LogD (pH = 7.4): -1.0468664
• Log P: 1.4961228
• 摩尔折射率: 120.5493 cm^3
• 极化性: 41.939754 Å^3
• 极化表面积: 61.6 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: 2.38
• LOG S: -3.98
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6