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

• ChemBase编号: 355275
• 分子式: C17H26F3N5O
• 平均质量: 373.4164496
• 单一同位素质量: 373.20894514
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC(F)(F)F)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCC1)CCC(F)(F)F
• InChI: InChI=1S/C17H26F3N5O/c1-23-14(12-24-8-2-3-9-24)21-22-16(23)13-5-10-25(11-6-13)15(26)4-7-17(18,19)20/h13H,2-12H2,1H3
• InChIKey: BDSNFIOOAWINOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one
• 别名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-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): -0.8201518
• LogD (pH = 7.4): 0.55834293
• Log P: 0.7102118
• 摩尔折射率: 93.9858 cm^3
• 极化性: 34.417343 Å^3
• 极化表面积: 54.26 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: 1.51
• LOG S: -3.21
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6