2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 468819
• 分子式: C18H19F3N4O2S
• 平均质量: 412.4292696
• 单一同位素质量: 412.11808153
• SMILES: n1(c(nnc1)SCC(=O)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CSc1nncn1C
• InChI: InChI=1S/C18H19F3N4O2S/c1-24-11-22-23-17(24)28-10-15(26)25-7-3-5-13(9-25)16(27)12-4-2-6-14(8-12)18(19,20)21/h2,4,6,8,11,13H,3,5,7,9-10H2,1H3
• InChIKey: UNSBKEIKWITMQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethanone
• 别名: (1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-3-piperidinyl)[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.257078
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.098508
• LogD (pH = 7.4): 2.0986304
• Log P: 2.0986319
• 摩尔折射率: 102.2244 cm^3
• 极化性: 37.145363 Å^3
• 极化表面积: 68.09 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: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -4.67
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5