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

• ChemBase编号: 543290
• 分子式: C29H38FN5O
• 平均质量: 491.6433232
• 单一同位素质量: 491.30603908
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C29H38FN5O/c1-21-26(20-34(4)32-21)19-33(3)29(17-23-5-9-27(30)10-6-23)25-13-15-35(16-14-25)18-24-7-11-28(12-8-24)31-22(2)36/h5-12,20,25,29H,13-19H2,1-4H3,(H,31,36)
• InChIKey: VUIJVSKSQFNMQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4270484
• LogD (pH = 7.4): 0.3931428
• Log P: 4.1390667
• 摩尔折射率: 157.0945 cm^3
• 极化性: 55.03252 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.58
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 9