1-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 429331
• 分子式: C19H20FN3O3S
• 平均质量: 389.4438032
• 单一同位素质量: 389.12094074
• SMILES: c1(C(=O)C2CN(C(=O)CSc3ncccn3)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)CSc1ncccn1)F
• InChI: InChI=1S/C19H20FN3O3S/c1-26-16-6-5-14(20)10-15(16)18(25)13-4-2-9-23(11-13)17(24)12-27-19-21-7-3-8-22-19/h3,5-8,10,13H,2,4,9,11-12H2,1H3
• InChIKey: XWMVPMVVOHTXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: (5-fluoro-2-methoxyphenyl){1-[(2-pyrimidinylthio)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.66263
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.132021
• LogD (pH = 7.4): 2.1320846
• Log P: 2.1320853
• 摩尔折射率: 101.9996 cm^3
• 极化性: 38.717243 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.33
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5