N-(5-{[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]methyl}thiophen-2-yl)acetamide

• ChemBase编号: 324816
• 分子式: C27H36FN5OS
• 平均质量: 497.6710432
• 单一同位素质量: 497.26246002
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2sc(NC(=O)C)cc2)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H36FN5OS/c1-19-23(17-32(4)30-19)16-31(3)26(15-21-5-7-24(28)8-6-21)22-11-13-33(14-12-22)18-25-9-10-27(35-25)29-20(2)34/h5-10,17,22,26H,11-16,18H2,1-4H3,(H,29,34)
• InChIKey: FFKREWKFOZOISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]methyl}thiophen-2-yl)acetamide
• IUPAC传统名: N-(5-{[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]methyl}thiophen-2-yl)acetamide
• 别名: N-[5-({4-[1-[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)-2-thienyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.189215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.062704
• LogD (pH = 7.4): 0.87930876
• Log P: 4.0200124
• 摩尔折射率: 153.1443 cm^3
• 极化性: 53.700737 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: 3.87
• LOG S: -4.51
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 9