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

• ChemBase编号: 736730
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: n1(c(nnc1C1CCN(CC1)CCOC)CN1CCC(CC1)O)C
• Canonical SMILES: COCCN1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C17H31N5O2/c1-20-16(13-22-9-5-15(23)6-10-22)18-19-17(20)14-3-7-21(8-4-14)11-12-24-2/h14-15,23H,3-13H2,1-2H3
• InChIKey: UDDSTGMYNGCCES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(2-methoxyethyl)piperidin-4-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): -4.7775774
• LogD (pH = 7.4): -2.0859482
• Log P: -0.986662
• 摩尔折射率: 96.9302 cm^3
• 极化性: 36.644825 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: -0.62
• LOG S: -0.12
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6