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

• ChemBase编号: 538066
• 分子式: C27H35FN4O
• 平均质量: 450.5914032
• 单一同位素质量: 450.27948998
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2ccc(cc2)O)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: Oc1ccc(cc1)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H35FN4O/c1-20-24(19-31(3)29-20)18-30(2)27(16-21-4-8-25(28)9-5-21)23-12-14-32(15-13-23)17-22-6-10-26(33)11-7-22/h4-11,19,23,27,33H,12-18H2,1-3H3
• InChIKey: VUWFWSKUSYTAIS-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}phenol
• IUPAC传统名: 4-{[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]methyl}phenol
• 别名: 4-({4-[1-[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.360644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9070382
• LogD (pH = 7.4): 0.9664993
• Log P: 3.8143888
• 摩尔折射率: 144.2124 cm^3
• 极化性: 50.759087 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.12
• LOG S: -3.9
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8