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

• ChemBase编号: 506201
• 分子式: C27H31FN2O2S
• 平均质量: 466.6106432
• 单一同位素质量: 466.20902746
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(Cc2ccc(cc2)OC)CC1)C)c1sccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C27H31FN2O2S/c1-29(27(31)26-8-5-17-33-26)25(18-22-6-3-4-7-24(22)28)21-13-15-30(16-14-21)19-20-9-11-23(32-2)12-10-20/h3-12,17,21,25H,13-16,18-19H2,1-2H3
• InChIKey: DTXOBPQDZYPBCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylthiophene-2-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(4-methoxybenzyl)-4-piperidinyl]ethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5737634
• LogD (pH = 7.4): 4.323997
• Log P: 5.453932
• 摩尔折射率: 132.4188 cm^3
• 极化性: 50.5527 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.47
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7