1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 540664
• 分子式: C19H20FN3O3S
• 平均质量: 389.4438032
• 单一同位素质量: 389.12094074
• SMILES: N1(C(=O)CSc2ncccn2)CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C19H20FN3O3S/c1-26-16-6-5-13(10-15(16)20)18(25)14-4-2-9-23(11-14)17(24)12-27-19-21-7-3-8-22-19/h3,5-8,10,14H,2,4,9,11-12H2,1H3
• InChIKey: UWXAFSDJXQVHIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: (3-fluoro-4-methoxyphenyl){1-[(2-pyrimidinylthio)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.352205
• 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: 38.715214 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: 2.33
• LOG S: -3.19
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5