N-{1-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 758868
• 分子式: C25H31FN2O3S2
• 平均质量: 490.6536432
• 单一同位素质量: 490.17601308
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC(C(N(C(=O)CCSC)C)Cc2ccc(F)cc2)CC1
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)c1ccc(s1)C(=O)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C25H31FN2O3S2/c1-17(29)22-8-9-23(33-22)25(31)28-13-10-19(11-14-28)21(27(2)24(30)12-15-32-3)16-18-4-6-20(26)7-5-18/h4-9,19,21H,10-16H2,1-3H3
• InChIKey: JSSQGGYRDXMDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-{1-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-[1-{1-[(5-acetyl-2-thienyl)carbonyl]-4-piperidinyl}-2-(4-fluorophenyl)ethyl]-N-methyl-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 14.686913
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8622541
• LogD (pH = 7.4): 3.8622544
• Log P: 3.8622544
• 摩尔折射率: 132.8823 cm^3
• 极化性: 50.51118 Å^3
• 极化表面积: 57.69 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: 2.92
• LOG S: -5.55
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 8