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

• ChemBase编号: 351891
• 分子式: C19H22F3N3OS
• 平均质量: 397.4576896
• 单一同位素质量: 397.143568
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C19H22F3N3OS/c1-24(2)18-23-10-16(27-18)12-25-8-4-6-14(11-25)17(26)13-5-3-7-15(9-13)19(20,21)22/h3,5,7,9-10,14H,4,6,8,11-12H2,1-2H3
• InChIKey: ZBTZZHNZRCPCHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.358593
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.298034
• LogD (pH = 7.4): 3.9630718
• Log P: 4.3592744
• 摩尔折射率: 101.5138 cm^3
• 极化性: 37.330536 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.62
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4