methyl 4-({4-[2-(2-fluorophenyl)-1-(N-methyl-1-thiophen-2-ylformamido)ethyl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 842201
• 分子式: C28H31FN2O3S
• 平均质量: 494.6207432
• 单一同位素质量: 494.20394208
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)C)c1sccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H31FN2O3S/c1-30(27(32)26-8-5-17-35-26)25(18-23-6-3-4-7-24(23)29)21-13-15-31(16-14-21)19-20-9-11-22(12-10-20)28(33)34-2/h3-12,17,21,25H,13-16,18-19H2,1-2H3
• InChIKey: PNRBAWGMSCBBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[2-(2-fluorophenyl)-1-(N-methyl-1-thiophen-2-ylformamido)ethyl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({4-[2-(2-fluorophenyl)-1-(N-methyl-1-thiophen-2-ylformamido)ethyl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-[(4-{2-(2-fluorophenyl)-1-[methyl(2-thienylcarbonyl)amino]ethyl}-1-piperidinyl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8080726
• LogD (pH = 7.4): 4.5710726
• Log P: 5.61508
• 摩尔折射率: 137.9809 cm^3
• 极化性: 52.464508 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.15
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8