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

• ChemBase编号: 378253
• 分子式: C28H34N2O3S
• 平均质量: 478.64616
• 单一同位素质量: 478.22901396
• SMILES: C(=O)(N(C(C1CCN(Cc2cc(c(cc2)O)OCC)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C28H34N2O3S/c1-3-33-26-19-22(11-12-25(26)31)20-30-15-13-23(14-16-30)24(18-21-8-5-4-6-9-21)29(2)28(32)27-10-7-17-34-27/h4-12,17,19,23-24,31H,3,13-16,18,20H2,1-2H3
• InChIKey: MGCDMBORCUQHPZ-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-phenylethyl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-(1-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-2-carboxamide
• 别名: N-{1-[1-(3-ethoxy-4-hydroxybenzyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.925955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7016654
• LogD (pH = 7.4): 4.474167
• Log P: 5.2463655
• 摩尔折射率: 138.9319 cm^3
• 极化性: 53.349316 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: 4.43
• LOG S: -5.43
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7