N-(1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-3-carboxamide

• ChemBase编号: 549759
• 分子式: C28H32FN3O2S
• 平均质量: 493.6359832
• 单一同位素质量: 493.2199265
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H32FN3O2S/c1-20(33)30-25-9-7-21(8-10-25)18-32-14-11-22(12-15-32)27(17-23-5-3-4-6-26(23)29)31(2)28(34)24-13-16-35-19-24/h3-10,13,16,19,22,27H,11-12,14-15,17-18H2,1-2H3,(H,30,33)
• InChIKey: KKEUXRNIHRDLFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-(1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-3-carboxamide
• 别名: N-[1-{1-[4-(acetylamino)benzyl]-4-piperidinyl}-2-(2-fluorophenyl)ethyl]-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7556093
• LogD (pH = 7.4): 3.4845052
• Log P: 4.7168736
• 摩尔折射率: 141.0345 cm^3
• 极化性: 52.91344 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.82
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8