1-({5-[1-(2-methoxyethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

• ChemBase编号: 595211
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCC1)CCOC)C
• Canonical SMILES: COCCN1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C17H31N5O2/c1-20-16(13-22-8-5-15(23)6-9-22)18-19-17(20)14-4-3-7-21(12-14)10-11-24-2/h14-15,23H,3-13H2,1-2H3
• InChIKey: IHRNOVOLXUADEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(2-methoxyethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(2-methoxyethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(2-methoxyethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.17925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5603175
• LogD (pH = 7.4): -1.8742653
• Log P: -0.83075446
• 摩尔折射率: 96.7762 cm^3
• 极化性: 36.644527 Å^3
• 极化表面积: 66.65 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: 6
• 质子供体: 1
• Log P: -0.57
• LOG S: -0.17
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6