1-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-2-phenylethan-1-ol

• ChemBase编号: 401369
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1c[nH]nc1c1ccc(c(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H31N3O/c1-18-8-9-22(14-19(18)2)25-23(16-26-27-25)17-28-12-10-21(11-13-28)24(29)15-20-6-4-3-5-7-20/h3-9,14,16,21,24,29H,10-13,15,17H2,1-2H3,(H,26,27)
• InChIKey: RMJSOIZIGRONFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-2-phenylethan-1-ol
• IUPAC传统名: 1-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-2-phenylethanol
• 别名: 1-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.340411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0438266
• LogD (pH = 7.4): 3.7196858
• Log P: 5.1303067
• 摩尔折射率: 120.7148 cm^3
• 极化性: 47.357533 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.42
• LOG S: -4.8
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6