2-[(4-{5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl}piperidin-1-yl)methyl]-1,3-benzothiazole

• ChemBase编号: 528484
• 分子式: C24H21F3N4S
• 平均质量: 454.5105496
• 单一同位素质量: 454.14390235
• SMILES: n1c(sc2c1cccc2)CN1CCC(c2c(c3cc(C(F)(F)F)ccc3)cncn2)CC1
• Canonical SMILES: FC(c1cccc(c1)c1cncnc1C1CCN(CC1)Cc1nc2c(s1)cccc2)(F)F
• InChI: InChI=1S/C24H21F3N4S/c25-24(26,27)18-5-3-4-17(12-18)19-13-28-15-29-23(19)16-8-10-31(11-9-16)14-22-30-20-6-1-2-7-21(20)32-22/h1-7,12-13,15-16H,8-11,14H2
• InChIKey: HOEIJXOEQKPNIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl}piperidin-1-yl)methyl]-1,3-benzothiazole
• IUPAC传统名: 2-[(4-{5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl}piperidin-1-yl)methyl]-1,3-benzothiazole
• 别名: 2-[(4-{5-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl}-1-piperidinyl)methyl]-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8086538
• LogD (pH = 7.4): 4.5494523
• Log P: 5.130671
• 摩尔折射率: 119.1603 cm^3
• 极化性: 47.041477 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.95
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4