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

• ChemBase编号: 385770
• 分子式: C28H34N2O4S
• 平均质量: 494.64556
• 单一同位素质量: 494.22392858
• SMILES: C(=O)(N(C(C1CCN(Cc2cc(c(c(c2)OC)O)OC)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: COc1cc(CN2CCC(CC2)C(N(C(=O)c2cccs2)C)Cc2ccccc2)cc(c1O)OC
• InChI: InChI=1S/C28H34N2O4S/c1-29(28(32)26-10-7-15-35-26)23(16-20-8-5-4-6-9-20)22-11-13-30(14-12-22)19-21-17-24(33-2)27(31)25(18-21)34-3/h4-10,15,17-18,22-23,31H,11-14,16,19H2,1-3H3
• InChIKey: FGKQTFBSVGHUPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.370599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4201899
• LogD (pH = 7.4): 4.168454
• Log P: 4.626651
• 摩尔折射率: 140.6465 cm^3
• 极化性: 54.027565 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.75
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7