4-chloro-5-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 855839
• 分子式: C18H20ClF2N3OS
• 平均质量: 399.8857064
• 单一同位素质量: 399.0983674
• SMILES: n1c(sc(c1Cl)CN1CC(C(=O)c2c(ccc(c2)F)F)CCC1)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)Cc1sc(nc1Cl)N(C)C)F
• InChI: InChI=1S/C18H20ClF2N3OS/c1-23(2)18-22-17(19)15(26-18)10-24-7-3-4-11(9-24)16(25)13-8-12(20)5-6-14(13)21/h5-6,8,11H,3-4,7,9-10H2,1-2H3
• InChIKey: VLKGCWCQKKAWMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: (1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)(2,5-difluorophenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.429346
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5967526
• LogD (pH = 7.4): 4.544958
• Log P: 4.5910516
• 摩尔折射率: 101.839 cm^3
• 极化性: 37.67116 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.39
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4