N-(1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-3-carboxamide

• ChemBase编号: 554683
• 分子式: C27H30F2N2O2S
• 平均质量: 484.6011064
• 单一同位素质量: 484.19960565
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(Cc2cc(c(cc2)F)OC)CC1)C
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F
• InChI: InChI=1S/C27H30F2N2O2S/c1-30(27(32)22-11-14-34-18-22)25(16-21-5-3-4-6-23(21)28)20-9-12-31(13-10-20)17-19-7-8-24(29)26(15-19)33-2/h3-8,11,14-15,18,20,25H,9-10,12-13,16-17H2,1-2H3
• InChIKey: PMYMQHCOAOFQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-(1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-3-carboxamide
• 别名: N-[1-[1-(4-fluoro-3-methoxybenzyl)-4-piperidinyl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1185448
• LogD (pH = 7.4): 4.8640285
• Log P: 5.4641943
• 摩尔折射率: 132.8511 cm^3
• 极化性: 50.229015 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: 4.87
• LOG S: -5.37
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7