N-[2-(2-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 753240
• 分子式: C24H31FN2O2S2
• 平均质量: 462.6435432
• 单一同位素质量: 462.18109846
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(C(N(C(=O)CCSC)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)c1sccc1C)Cc1ccccc1F)C
• InChI: InChI=1S/C24H31FN2O2S2/c1-17-10-15-31-23(17)24(29)27-12-8-18(9-13-27)21(26(2)22(28)11-14-30-3)16-19-6-4-5-7-20(19)25/h4-7,10,15,18,21H,8-9,11-14,16H2,1-3H3
• InChIKey: UZCRIXMDYFGFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-(2-(2-fluorophenyl)-1-{1-[(3-methyl-2-thienyl)carbonyl]-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): 4.685589
• LogD (pH = 7.4): 4.685589
• Log P: 4.685589
• 摩尔折射率: 127.7366 cm^3
• 极化性: 48.493507 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.81
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7