4,4,4-trifluoro-1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 738815
• 分子式: C16H21F3N6O
• 平均质量: 370.3727496
• 单一同位素质量: 370.17289398
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CCC(F)(F)F)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)CCC(F)(F)F
• InChI: InChI=1S/C16H21F3N6O/c1-23-13(10-24-8-6-20-11-24)21-22-15(23)12-3-2-7-25(9-12)14(26)4-5-16(17,18)19/h6,8,11-12H,2-5,7,9-10H2,1H3
• InChIKey: YHSXNGFXTUBBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17686693
• LogD (pH = 7.4): 0.28789482
• Log P: 0.34860423
• 摩尔折射率: 90.2122 cm^3
• 极化性: 32.68047 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.4
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6