1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-ethoxypropan-1-one

• ChemBase编号: 851403
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)CCOCC)CC1)CN(C)C)CC
• Canonical SMILES: CCOCCC(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C17H31N5O2/c1-5-22-15(13-20(3)4)18-19-17(22)14-7-10-21(11-8-14)16(23)9-12-24-6-2/h14H,5-13H2,1-4H3
• InChIKey: PNUZSUXGODUKBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-ethoxypropan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-ethoxypropan-1-one
• 别名: ({5-[1-(3-ethoxypropanoyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2889374
• LogD (pH = 7.4): -0.30515695
• Log P: -0.25434458
• 摩尔折射率: 97.0836 cm^3
• 极化性: 36.51533 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.26
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8