1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 640990
• 分子式: C19H20F2N2O2S
• 平均质量: 378.4361064
• 单一同位素质量: 378.12135533
• SMILES: c1(C(=O)C2CN(C(=O)CCc3c(ncs3)C)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)CCc1scnc1C)F
• InChI: InChI=1S/C19H20F2N2O2S/c1-12-17(26-11-22-12)6-7-18(24)23-8-2-3-13(10-23)19(25)15-9-14(20)4-5-16(15)21/h4-5,9,11,13H,2-3,6-8,10H2,1H3
• InChIKey: JPTUSGLQIOCOIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: (2,5-difluorophenyl){1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• 摩尔折射率: 95.798 cm^3
• 极化性: 36.01391 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.329677
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8869023
• LogD (pH = 7.4): 2.8872316
• Log P: 2.8872356

Provided by Chembridge

• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -4.17