1-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 493295
• 分子式: C20H22FNO3S
• 平均质量: 375.4569832
• 单一同位素质量: 375.13044279
• SMILES: c1(C(=O)C2CN(Cc3cc(sc3)C(=O)C)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1csc(c1)C(=O)C)F
• InChI: InChI=1S/C20H22FNO3S/c1-13(23)19-8-14(12-26-19)10-22-7-3-4-15(11-22)20(24)17-9-16(21)5-6-18(17)25-2/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3
• InChIKey: ZRNRQWHGRIUKRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(5-fluoro-2-methoxybenzoyl)-1-piperidinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.856344
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3622313
• LogD (pH = 7.4): 3.30771
• Log P: 3.3534594
• 摩尔折射率: 100.618 cm^3
• 极化性: 38.273422 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.08
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5