2-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)acetic acid

• ChemBase编号: 499158
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n1(c(nnc1C1CCN(CC(=O)O)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C16H27N5O3/c1-19-14(10-20-8-4-13(22)5-9-20)17-18-16(19)12-2-6-21(7-3-12)11-15(23)24/h12-13,22H,2-11H2,1H3,(H,23,24)
• InChIKey: SIEQUQPWQIDLNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.78120166
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.1830025
• LogD (pH = 7.4): -4.241793
• Log P: -4.2221994
• 摩尔折射率: 91.9713 cm^3
• 极化性: 34.668686 Å^3
• 极化表面积: 94.72 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: 7
• 质子供体: 2
• Log P: -0.72
• LOG S: -3.12
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 5