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

• ChemBase编号: 422698
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: n1(c(nnc1C1CCN(CC1)CCO)CN1CCC(CC1)O)C
• Canonical SMILES: OCCN1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C16H29N5O2/c1-19-15(12-21-8-4-14(23)5-9-21)17-18-16(19)13-2-6-20(7-3-13)10-11-22/h13-14,22-23H,2-12H2,1H3
• InChIKey: DKFZQMVHQKQZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(2-hydroxyethyl)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: 15.037649
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.3476925
• LogD (pH = 7.4): -2.6482885
• Log P: -1.6297884
• 摩尔折射率: 92.179 cm^3
• 极化性: 34.736465 Å^3
• 极化表面积: 77.65 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: 6
• 质子供体: 2
• Log P: -0.63
• LOG S: -0.01
• 极化表面积: 77.65 Å^2
• 可自由旋转的化学键: 5