4-[5-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1,3-thiazol-2-yl]morpholine

• ChemBase编号: 611607
• 分子式: C21H24F3N3O2S
• 平均质量: 439.4943696
• 单一同位素质量: 439.15413268
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C21H24F3N3O2S/c22-21(23,24)17-5-1-3-15(11-17)19(28)16-4-2-6-26(13-16)14-18-12-25-20(30-18)27-7-9-29-10-8-27/h1,3,5,11-12,16H,2,4,6-10,13-14H2
• InChIKey: XCMCJRHXACXIHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 110.5883 cm^3
• 极化性: 41.018383 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
• Acid pKa: 16.358593
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.092165
• LogD (pH = 7.4): 3.7524276
• Log P: 4.140774

Provided by Chembridge

• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.33