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

• ChemBase编号: 718250
• 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(Cc2cc(c(cc2)O)OCC)CC1)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H33FN2O3S/c1-3-34-27-16-20(8-9-26(27)32)18-31-13-10-21(11-14-31)25(17-22-6-4-5-7-24(22)29)30(2)28(33)23-12-15-35-19-23/h4-9,12,15-16,19,21,25,32H,3,10-11,13-14,17-18H2,1-2H3
• InChIKey: SEPYOIWPMBDRDR-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-3-carboxamide
• IUPAC传统名: N-(1-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-3-carboxamide
• 别名: N-[1-[1-(3-ethoxy-4-hydroxybenzyl)-4-piperidinyl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-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): 2.7515247
• LogD (pH = 7.4): 4.5241795
• Log P: 5.263069
• 摩尔折射率: 139.3642 cm^3
• 极化性: 53.002968 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: -5.77
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7