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

• ChemBase编号: 665459
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NC1CCN(C(=O)NC2CCCCC2)CC1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NC1CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C20H33N5O2/c1-14-15(2)23-25(16(14)3)13-19(26)21-18-9-11-24(12-10-18)20(27)22-17-7-5-4-6-8-17/h17-18H,4-13H2,1-3H3,(H,21,26)(H,22,27)
• InChIKey: PYCOWERMNXKNNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.926423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0810279
• LogD (pH = 7.4): 1.0832486
• Log P: 1.083277
• 摩尔折射率: 116.8572 cm^3
• 极化性: 40.320274 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.12
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4