1-(1-methylcyclohexanecarbonyl)-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 636736
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: C(=O)(N1CCC(c2c(cn[nH]2)CCc2ccccc2)CC1)C1(C)CCCCC1
• Canonical SMILES: O=C(C1(C)CCCCC1)N1CCC(CC1)c1[nH]ncc1CCc1ccccc1
• InChI: InChI=1S/C24H33N3O/c1-24(14-6-3-7-15-24)23(28)27-16-12-20(13-17-27)22-21(18-25-26-22)11-10-19-8-4-2-5-9-19/h2,4-5,8-9,18,20H,3,6-7,10-17H2,1H3,(H,25,26)
• InChIKey: PPCLOIAOQQSLIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylcyclohexanecarbonyl)-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(1-methylcyclohexanecarbonyl)-4-[4-(2-phenylethyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(1-methylcyclohexyl)carbonyl]-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 15.210612
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.040223
• LogD (pH = 7.4): 5.040362
• Log P: 5.040364
• 摩尔折射率: 114.7282 cm^3
• 极化性: 43.958996 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.84
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5