4-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]phenyl}piperidin-4-ol

• ChemBase编号: 560006
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1(c2c(ccc(c2)C)c2ccc(C3(CCNCC3)O)cc2)nc(cc1C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(cc1C)C)c1ccc(cc1)C1(O)CCNCC1
• InChI: InChI=1S/C23H27N3O/c1-16-4-9-21(22(14-16)26-18(3)15-17(2)25-26)19-5-7-20(8-6-19)23(27)10-12-24-13-11-23/h4-9,14-15,24,27H,10-13H2,1-3H3
• InChIKey: NCBLDEQWZSSGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]phenyl}piperidin-4-ol
• IUPAC传统名: 4-{4-[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]phenyl}piperidin-4-ol
• 别名: 4-[2'-(3,5-dimethyl-1H-pyrazol-1-yl)-4'-methylbiphenyl-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.980496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1949038
• LogD (pH = 7.4): 1.3766954
• Log P: 3.3508196
• 摩尔折射率: 111.2002 cm^3
• 极化性: 44.359642 Å^3
• 极化表面积: 50.08 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: 4.42
• LOG S: -4.6
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3