1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-phenylpiperidin-4-ol

• ChemBase编号: 603105
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2CCC(CC2)(c2ccccc2)O)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c25-20(18-15-22-23-19(18)16-7-3-1-4-8-16)24-13-11-21(26,12-14-24)17-9-5-2-6-10-17/h2,5-6,9-10,15-16,26H,1,3-4,7-8,11-14H2,(H,22,23)
• InChIKey: ITGRARCDLCTIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-phenylpiperidin-4-ol
• 别名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-phenylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.199987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7864852
• LogD (pH = 7.4): 2.7865264
• Log P: 2.786596
• 摩尔折射率: 102.6374 cm^3
• 极化性: 38.902153 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.18
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3