N-[2-(2-fluorophenyl)-1-[1-(4-phenylbutanoyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 333492
• 分子式: C29H33FN2O2S
• 平均质量: 492.6479232
• 单一同位素质量: 492.22467753
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(C(=O)CCCc2ccccc2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1F)CCCc1ccccc1
• InChI: InChI=1S/C29H33FN2O2S/c1-31(29(34)25-16-19-35-21-25)27(20-24-11-5-6-12-26(24)30)23-14-17-32(18-15-23)28(33)13-7-10-22-8-3-2-4-9-22/h2-6,8-9,11-12,16,19,21,23,27H,7,10,13-15,17-18,20H2,1H3
• InChIKey: FZIJXFYEMYJMFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.7050614
• LogD (pH = 7.4): 5.705062
• Log P: 5.705062
• 摩尔折射率: 139.754 cm^3
• 极化性: 53.2406 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.15
• LOG S: -6.73
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 9