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

• ChemBase编号: 823310
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCC1)CCO)C
• Canonical SMILES: OCCN1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C16H29N5O2/c1-19-15(12-21-7-4-14(23)5-8-21)17-18-16(19)13-3-2-6-20(11-13)9-10-22/h13-14,22-23H,2-12H2,1H3
• InChIKey: RMLBONHOKIIIFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(2-hydroxyethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(2-hydroxyethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(2-hydroxyethyl)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: 15.03764
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.1295595
• LogD (pH = 7.4): -2.4388394
• Log P: -1.473881
• 摩尔折射率: 92.025 cm^3
• 极化性: 34.73617 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: -0.58
• LOG S: -0.06
• 极化表面积: 77.65 Å^2
• 可自由旋转的化学键: 5