3-(5-fluoro-2-methoxybenzoyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine

• ChemBase编号: 835460
• 分子式: C18H21FN2O2S
• 平均质量: 348.4349432
• 单一同位素质量: 348.13077714
• SMILES: c1(C(=O)C2CN(Cc3sc(nc3)C)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cnc(s1)C)F
• InChI: InChI=1S/C18H21FN2O2S/c1-12-20-9-15(24-12)11-21-7-3-4-13(10-21)18(22)16-8-14(19)5-6-17(16)23-2/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3
• InChIKey: DKCSDHNRKBEQHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxybenzoyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(5-fluoro-2-methoxybenzoyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine
• 别名: (5-fluoro-2-methoxyphenyl){1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.763068
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0013264
• LogD (pH = 7.4): 2.5445013
• Log P: 2.7972274
• 摩尔折射率: 92.7585 cm^3
• 极化性: 35.409367 Å^3
• 极化表面积: 42.43 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: 3.38
• LOG S: -2.89
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4