5-{[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(2-fluorophenyl)ethyl)piperidin-1-yl]methyl}-2-methoxyphenol

• ChemBase编号: 733058
• 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(Cc1c(F)cccc1)C1CCN(Cc2cc(c(cc2)OC)O)CC1)C
• Canonical SMILES: COc1ccc(cc1O)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1F
• InChI: InChI=1S/C28H37FN4O2/c1-20-24(19-32(3)30-20)18-31(2)26(16-23-7-5-6-8-25(23)29)22-11-13-33(14-12-22)17-21-9-10-28(35-4)27(34)15-21/h5-10,15,19,22,26,34H,11-14,16-18H2,1-4H3
• InChIKey: JIMSZZJNHBAQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(2-fluorophenyl)ethyl)piperidin-1-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-(2-fluorophenyl)ethyl)piperidin-1-yl]methyl}-2-methoxyphenol
• 别名: 5-({4-[1-[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-2-(2-fluorophenyl)ethyl]-1-piperidinyl}methyl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.992486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5383794
• LogD (pH = 7.4): 1.6053274
• Log P: 3.9644928
• 摩尔折射率: 150.6756 cm^3
• 极化性: 53.277107 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: -4.08
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8