N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

• ChemBase编号: 627989
• 分子式: C17H21F3N4S
• 平均质量: 370.4356496
• 单一同位素质量: 370.14390235
• SMILES: C(c1cnc(N2CCC(CC2)NCCc2c(ncs2)C)cc1)(F)(F)F
• Canonical SMILES: Cc1ncsc1CCNC1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4S/c1-12-15(25-11-23-12)4-7-21-14-5-8-24(9-6-14)16-3-2-13(10-22-16)17(18,19)20/h2-3,10-11,14,21H,4-9H2,1H3
• InChIKey: IMHCSBMTWVVVFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• IUPAC传统名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• 别名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4866872
• LogD (pH = 7.4): 0.53489226
• Log P: 2.9154181
• 摩尔折射率: 93.8353 cm^3
• 极化性: 34.401657 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 3.05
• LOG S: -3.5
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6