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

• ChemBase编号: 620300
• 分子式: C28H33FN2O3S
• 平均质量: 496.6366232
• 单一同位素质量: 496.21959215
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(Cc2cc(OCCO)ccc2)CC1)C)c1sccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H33FN2O3S/c1-30(28(33)27-10-5-17-35-27)26(19-23-7-2-3-9-25(23)29)22-11-13-31(14-12-22)20-21-6-4-8-24(18-21)34-16-15-32/h2-10,17-18,22,26,32H,11-16,19-20H2,1H3
• InChIKey: ICBUBCNMSQKIKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8995566
• LogD (pH = 7.4): 3.6530411
• Log P: 4.7638297
• 摩尔折射率: 138.7111 cm^3
• 极化性: 53.022404 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.78
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 10