2-(4-{[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 584141
• 分子式: C29H39FN4O2
• 平均质量: 494.6439632
• 单一同位素质量: 494.30570473
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2ccc(cc2)OCCO)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C29H39FN4O2/c1-22-26(21-33(3)31-22)20-32(2)29(18-23-4-8-27(30)9-5-23)25-12-14-34(15-13-25)19-24-6-10-28(11-7-24)36-17-16-35/h4-11,21,25,29,35H,12-20H2,1-3H3
• InChIKey: OLMYRPCPHVRBOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-[4-({4-[1-[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.102175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4461095
• LogD (pH = 7.4): 0.41736722
• Log P: 4.0535827
• 摩尔折射率: 154.987 cm^3
• 极化性: 55.131073 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.84
• LOG S: -3.89
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 11