methyl 4-({4-[2-(2-fluorophenyl)-1-(N-methyl-1-thiophen-3-ylformamido)ethyl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 856793
• 分子式: C28H31FN2O3S
• 平均质量: 494.6207432
• 单一同位素质量: 494.20394208
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H31FN2O3S/c1-30(27(32)24-13-16-35-19-24)26(17-23-5-3-4-6-25(23)29)21-11-14-31(15-12-21)18-20-7-9-22(10-8-20)28(33)34-2/h3-10,13,16,19,21,26H,11-12,14-15,17-18H2,1-2H3
• InChIKey: JGAXAFNASBZKRD-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-3-ylformamido)ethyl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({4-[2-(2-fluorophenyl)-1-(N-methyl-1-thiophen-3-ylformamido)ethyl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-[(4-{2-(2-fluorophenyl)-1-[methyl(3-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): 2.6756332
• LogD (pH = 7.4): 4.438633
• Log P: 5.4826403
• 摩尔折射率: 138.1968 cm^3
• 极化性: 52.459007 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: -5.5
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8