1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 342684
• 分子式: C19H21FN2O3S2
• 平均质量: 408.5100432
• 单一同位素质量: 408.09776276
• SMILES: c1(nc(cs1)C)SCC(=O)N1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C19H21FN2O3S2/c1-12-10-26-19(21-12)27-11-17(23)22-7-3-4-14(9-22)18(24)13-5-6-16(25-2)15(20)8-13/h5-6,8,10,14H,3-4,7,9,11H2,1-2H3
• InChIKey: JPMZTGJAVNBGQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: (3-fluoro-4-methoxyphenyl)(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.35232
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8511827
• LogD (pH = 7.4): 2.8512223
• Log P: 2.8512228
• 摩尔折射率: 104.6625 cm^3
• 极化性: 40.063316 Å^3
• 极化表面积: 59.5 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: 3.58
• LOG S: -4.14
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5