2-(3-{[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: 486518
• 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(Cc2cc(OCCO)ccc2)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: OCCOc1cccc(c1)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(18-23-7-9-27(30)10-8-23)25-11-13-34(14-12-25)19-24-5-4-6-28(17-24)36-16-15-35/h4-10,17,21,25,29,35H,11-16,18-20H2,1-3H3
• InChIKey: FWAQACWCVXADEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[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-(3-{[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-[3-({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): -2.4355562
• LogD (pH = 7.4): 0.4336987
• Log P: 4.0535827
• 摩尔折射率: 154.987 cm^3
• 极化性: 55.131104 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