({4-ethyl-5-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 392975
• 分子式: C18H25FN6O
• 平均质量: 360.4291032
• 单一同位素质量: 360.20738767
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(F)cnc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cncc(c1)F)CN(C)C
• InChI: InChI=1S/C18H25FN6O/c1-4-25-16(12-23(2)3)21-22-17(25)13-5-7-24(8-6-13)18(26)14-9-15(19)11-20-10-14/h9-11,13H,4-8,12H2,1-3H3
• InChIKey: WTVZJZFLFXVIKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(5-fluoropyridin-3-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9294502
• LogD (pH = 7.4): 0.054347634
• Log P: 0.105160214
• 摩尔折射率: 99.9122 cm^3
• 极化性: 36.632565 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.06
• LOG S: -3.09
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5