N-(1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 337971
• 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(cc(c2)OC)OC)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: COc1cc(CN2CCC(CC2)C(N(C(=O)c2cccs2)C)Cc2ccccc2)cc(c1)OC
• InChI: InChI=1S/C28H34N2O3S/c1-29(28(31)27-10-7-15-34-27)26(18-21-8-5-4-6-9-21)23-11-13-30(14-12-23)20-22-16-24(32-2)19-25(17-22)33-3/h4-10,15-17,19,23,26H,11-14,18,20H2,1-3H3
• InChIKey: AFURXSXDBNNEGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-(1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-2-carboxamide
• 别名: N-{1-[1-(3,5-dimethoxybenzyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5110877
• LogD (pH = 7.4): 4.285215
• Log P: 5.1535583
• 摩尔折射率: 138.6656 cm^3
• 极化性: 53.4202 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 4.73
• LOG S: -4.5
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7