2-{[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]methyl}-6-ethoxyphenol

• ChemBase编号: 859933
• 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(Cc2c(c(OCC)ccc2)O)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C29H39FN4O2/c1-5-36-28-8-6-7-24(29(28)35)20-34-15-13-23(14-16-34)27(17-22-9-11-26(30)12-10-22)32(3)18-25-19-33(4)31-21(25)2/h6-12,19,23,27,35H,5,13-18,20H2,1-4H3
• InChIKey: NAPJMWAVMWHYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]methyl}-6-ethoxyphenol
• IUPAC传统名: 2-{[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]methyl}-6-ethoxyphenol
• 别名: 2-({4-[1-[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 8.38897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8909442
• LogD (pH = 7.4): 0.80439276
• Log P: 3.643095
• 摩尔折射率: 155.4242 cm^3
• 极化性: 55.11719 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: 4.45
• LOG S: -4.45
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8