3-(3-fluoro-4-methoxybenzoyl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine

• ChemBase编号: 368061
• 分子式: C18H19FN2O3S2
• 平均质量: 394.4834632
• 单一同位素质量: 394.0821127
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C18H19FN2O3S2/c1-24-15-6-5-11(8-13(15)19)16(22)12-4-3-7-21(9-12)17(23)14-10-26-18(20-14)25-2/h5-6,8,10,12H,3-4,7,9H2,1-2H3
• InChIKey: HMASHGFEIJCDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-methoxybenzoyl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine
• IUPAC传统名: 3-(3-fluoro-4-methoxybenzoyl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine
• 别名: (3-fluoro-4-methoxyphenyl)(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.34926
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5966363
• LogD (pH = 7.4): 3.5966363
• Log P: 3.5966363
• 摩尔折射率: 100.723 cm^3
• 极化性: 38.12072 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.38
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3