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

• ChemBase编号: 766887
• 分子式: C19H23ClFN3O2S
• 平均质量: 411.9212232
• 单一同位素质量: 411.11835389
• SMILES: n1c(sc(c1Cl)CN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1)N(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1sc(nc1Cl)N(C)C)F
• InChI: InChI=1S/C19H23ClFN3O2S/c1-23(2)19-22-18(20)16(27-19)11-24-8-4-5-12(10-24)17(25)14-9-13(21)6-7-15(14)26-3/h6-7,9,12H,4-5,8,10-11H2,1-3H3
• InChIKey: KNFWIRACHBIUPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-{[3-(5-fluoro-2-methoxybenzoyl)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)(5-fluoro-2-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.763055
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1092467
• LogD (pH = 7.4): 4.219025
• Log P: 4.2906785
• 摩尔折射率: 108.0858 cm^3
• 极化性: 40.466698 Å^3
• 极化表面积: 45.67 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: 4.37
• LOG S: -3.95
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4