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

• ChemBase编号: 445266
• 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(c(cc2)O)OCC)CC1)C)c1sccc1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H33FN2O3S/c1-3-34-26-17-20(10-11-25(26)32)19-31-14-12-21(13-15-31)24(18-22-7-4-5-8-23(22)29)30(2)28(33)27-9-6-16-35-27/h4-11,16-17,21,24,32H,3,12-15,18-19H2,1-2H3
• InChIKey: FVDANEAZESNHHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.924945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8839643
• LogD (pH = 7.4): 4.656619
• Log P: 5.3955083
• 摩尔折射率: 139.1483 cm^3
• 极化性: 53.008476 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.43
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7