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

• ChemBase编号: 763838
• 分子式: C18H24F2N6O
• 平均质量: 378.4195664
• 单一同位素质量: 378.19796586
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncc(cc2F)F)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ncc(cc1F)F)CN(C)C
• InChI: InChI=1S/C18H24F2N6O/c1-4-26-15(11-24(2)3)22-23-17(26)12-5-7-25(8-6-12)18(27)16-14(20)9-13(19)10-21-16/h9-10,12H,4-8,11H2,1-3H3
• InChIKey: LUDWULNLYUEXNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(3,5-difluoropyridin-2-yl)carbonyl]piperidin-4-yl}-4-ethyl-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): -0.40088028
• LogD (pH = 7.4): 0.5829001
• Log P: 0.6337125
• 摩尔折射率: 99.7566 cm^3
• 极化性: 36.385178 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: -0.14
• LOG S: -3.15
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5