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

• ChemBase编号: 426000
• 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(Cc1c(F)cccc1)C1CCN(Cc2ccc(cc2)O)CC1)C
• Canonical SMILES: Oc1ccc(cc1)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1F
• InChI: InChI=1S/C27H35FN4O/c1-20-24(19-31(3)29-20)18-30(2)27(16-23-6-4-5-7-26(23)28)22-12-14-32(15-13-22)17-21-8-10-25(33)11-9-21/h4-11,19,22,27,33H,12-18H2,1-3H3
• InChIKey: BJFCPEXGTCHPGZ-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-(2-fluorophenyl)ethyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 4-{[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-(2-fluorophenyl)ethyl)piperidin-1-yl]methyl}phenol
• 别名: 4-({4-[1-[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-2-(2-fluorophenyl)ethyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• 极化性: 50.760857 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
• Acid pKa: 9.796689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8178688
• LogD (pH = 7.4): 1.2410145
• Log P: 3.8697412
• 摩尔折射率: 144.2124 cm^3

Provided by Chembridge

• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.22