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

• ChemBase编号: 345038
• 分子式: C28H33FN2O3S
• 平均质量: 496.6366232
• 单一同位素质量: 496.21959215
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(Cc2c(c(OCC)ccc2)O)CC1)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H33FN2O3S/c1-3-34-26-10-6-8-22(27(26)32)18-31-14-11-20(12-15-31)25(17-21-7-4-5-9-24(21)29)30(2)28(33)23-13-16-35-19-23/h4-10,13,16,19-20,25,32H,3,11-12,14-15,17-18H2,1-2H3
• InChIKey: HXQQEWPPLWJCKU-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-3-carboxamide
• IUPAC传统名: N-(1-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-3-carboxamide
• 别名: N-[1-[1-(3-ethoxy-2-hydroxybenzyl)-4-piperidinyl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-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): 2.2135048
• LogD (pH = 7.4): 3.8087096
• Log P: 4.668889
• 摩尔折射率: 139.3642 cm^3
• 极化性: 53.003197 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: -5.68
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7