N-[2-(2-fluorophenyl)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 775307
• 分子式: C28H30FN3OS
• 平均质量: 475.6207032
• 单一同位素质量: 475.20936182
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)Cc1cc2c([nH]1)cccc2)Cc1ccccc1F
• InChI: InChI=1S/C28H30FN3OS/c1-31(28(33)27-11-6-16-34-27)26(18-21-7-2-4-9-24(21)29)20-12-14-32(15-13-20)19-23-17-22-8-3-5-10-25(22)30-23/h2-11,16-17,20,26,30H,12-15,18-19H2,1H3
• InChIKey: SPPWNGGXUDJJNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7958634
• LogD (pH = 7.4): 4.5547075
• Log P: 5.630366
• 摩尔折射率: 136.9196 cm^3
• 极化性: 53.239777 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.85
• LOG S: -5.92
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7