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

• ChemBase编号: 671325
• 分子式: C19H21ClF3N3OS
• 平均质量: 431.9027496
• 单一同位素质量: 431.10459565
• SMILES: n1c(sc(c1Cl)CN1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C19H21ClF3N3OS/c1-25(2)18-24-17(20)15(28-18)11-26-9-3-4-13(10-26)16(27)12-5-7-14(8-6-12)19(21,22)23/h5-8,13H,3-4,9-11H2,1-2H3
• InChIKey: ZMPFNCYETVLFLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.454557
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7491863
• LogD (pH = 7.4): 5.05888
• Log P: 5.183496
• 摩尔折射率: 107.3799 cm^3
• 极化性: 39.35821 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.98
• LOG S: -5.31
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4