N-[2-(2-fluorophenyl)-1-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 717395
• 分子式: C25H34FN3O2S
• 平均质量: 459.6197632
• 单一同位素质量: 459.23557656
• SMILES: N1(C(=O)Cc2cn(cc2)C)CCC(C(N(C(=O)CCSC)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)Cc1ccn(c1)C)Cc1ccccc1F)C
• InChI: InChI=1S/C25H34FN3O2S/c1-27-12-8-19(18-27)16-25(31)29-13-9-20(10-14-29)23(28(2)24(30)11-15-32-3)17-21-6-4-5-7-22(21)26/h4-8,12,18,20,23H,9-11,13-17H2,1-3H3
• InChIKey: VSRVNEQDFFUKTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-{1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-(2-(2-fluorophenyl)-1-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-piperidinyl}ethyl)-N-methyl-3-(methylthio)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5430114
• LogD (pH = 7.4): 3.5430117
• Log P: 3.5430117
• 摩尔折射率: 129.5124 cm^3
• 极化性: 49.57457 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.48
• LOG S: -5.46
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 8