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

• ChemBase编号: 607092
• 分子式: C28H37FN4O2
• 平均质量: 480.6173832
• 单一同位素质量: 480.29005466
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2cc(c(cc2)O)OC)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: COc1cc(ccc1O)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C28H37FN4O2/c1-20-24(19-32(3)30-20)18-31(2)26(15-21-5-8-25(29)9-6-21)23-11-13-33(14-12-23)17-22-7-10-27(34)28(16-22)35-4/h5-10,16,19,23,26,34H,11-15,17-18H2,1-4H3
• InChIKey: RXRSVVSDTHAISV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.844296
• LogD (pH = 7.4): 1.1025532
• Log P: 3.942505
• 摩尔折射率: 150.6756 cm^3
• 极化性: 53.27535 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.97
• LOG S: -3.93
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8