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

• ChemBase编号: 378224
• 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(Cc2c(c(OCC)ccc2)O)CC1)C)c1sccc1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H33FN2O3S/c1-3-34-25-11-6-9-22(27(25)32)19-31-15-13-20(14-16-31)24(18-21-8-4-5-10-23(21)29)30(2)28(33)26-12-7-17-35-26/h4-12,17,20,24,32H,3,13-16,18-19H2,1-2H3
• InChIKey: ILXWLVLQNPZRSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.359843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3459442
• LogD (pH = 7.4): 3.941149
• Log P: 4.8013287
• 摩尔折射率: 139.1483 cm^3
• 极化性: 53.00871 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7