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

• ChemBase编号: 458383
• 分子式: C20H22FNO3S
• 平均质量: 375.4569832
• 单一同位素质量: 375.13044279
• SMILES: c1(scc(c1)CN1CC(C(=O)c2cc(c(cc2)OC)F)CCC1)C(=O)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H22FNO3S/c1-13(23)19-8-14(12-26-19)10-22-7-3-4-16(11-22)20(24)15-5-6-18(25-2)17(21)9-15/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3
• InChIKey: LJYZOFQPLPKQLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.901434
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1879332
• LogD (pH = 7.4): 3.2843673
• Log P: 3.3534594
• 摩尔折射率: 100.618 cm^3
• 极化性: 38.271374 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: 3.55
• LOG S: -2.95
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5