4-fluoro-1-(5-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperidine

• ChemBase编号: 827390
• 分子式: C20H25FN2OS2
• 平均质量: 392.5537032
• 单一同位素质量: 392.13923365
• SMILES: c1(sc(C2N(Cc3c(ccs3)C)CCC2)cc1)C(=O)N1CCC(CC1)F
• Canonical SMILES: FC1CCN(CC1)C(=O)c1ccc(s1)C1CCCN1Cc1sccc1C
• InChI: InChI=1S/C20H25FN2OS2/c1-14-8-12-25-19(14)13-23-9-2-3-16(23)17-4-5-18(26-17)20(24)22-10-6-15(21)7-11-22/h4-5,8,12,15-16H,2-3,6-7,9-11,13H2,1H3
• InChIKey: CIQAEDBKMMEPOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-1-(5-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperidine
• IUPAC传统名: 4-fluoro-1-(5-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperidine
• 别名: 4-fluoro-1-[(5-{1-[(3-methyl-2-thienyl)methyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2161142
• LogD (pH = 7.4): 2.9689944
• Log P: 4.0834475
• 摩尔折射率: 105.9336 cm^3
• 极化性: 40.04129 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.59
• LOG S: -5.13
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4