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

• ChemBase编号: 553942
• 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(c(cc2)O)OCC)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C29H39FN4O2/c1-5-36-29-17-23(8-11-28(29)35)18-34-14-12-24(13-15-34)27(16-22-6-9-26(30)10-7-22)32(3)19-25-20-33(4)31-21(25)2/h6-11,17,20,24,27,35H,5,12-16,18-19H2,1-4H3
• InChIKey: PTUZSRCXIOJMIU-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-ethoxyphenol
• IUPAC传统名: 4-{[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]methyl}-2-ethoxyphenol
• 别名: 4-({4-[1-[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)-2-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 10.113923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4858214
• LogD (pH = 7.4): 1.46156
• Log P: 4.2926846
• 摩尔折射率: 155.4242 cm^3
• 极化性: 55.11696 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.5
• LOG S: -4.55
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8