methyl 4-{4-[2-(2-fluorophenyl)-1-[N-methyl-3-(methylsulfanyl)propanamido]ethyl]piperidin-1-yl}-4-oxobutanoate

• ChemBase编号: 345940
• 分子式: C23H33FN2O4S
• 平均质量: 452.5825232
• 单一同位素质量: 452.21450677
• SMILES: N(C(Cc1c(F)cccc1)C1CCN(C(=O)CCC(=O)OC)CC1)(C(=O)CCSC)C
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)CCC(=O)OC)Cc1ccccc1F)C
• InChI: InChI=1S/C23H33FN2O4S/c1-25(21(27)12-15-31-3)20(16-18-6-4-5-7-19(18)24)17-10-13-26(14-11-17)22(28)8-9-23(29)30-2/h4-7,17,20H,8-16H2,1-3H3
• InChIKey: OHFJXXOEWGVUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[2-(2-fluorophenyl)-1-[N-methyl-3-(methylsulfanyl)propanamido]ethyl]piperidin-1-yl}-4-oxobutanoate
• IUPAC传统名: methyl 4-{4-[2-(2-fluorophenyl)-1-[N-methyl-3-(methylsulfanyl)propanamido]ethyl]piperidin-1-yl}-4-oxobutanoate
• 别名: methyl 4-[4-(2-(2-fluorophenyl)-1-{methyl[3-(methylthio)propanoyl]amino}ethyl)-1-piperidinyl]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.375868
• LogD (pH = 7.4): 2.3758686
• Log P: 2.3758686
• 摩尔折射率: 120.7974 cm^3
• 极化性: 46.84784 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.06
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 9