2-hydroxy-1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 613899
• 分子式: C14H25N5O3
• 平均质量: 311.38
• 单一同位素质量: 311.19573969
• SMILES: n1(c(nnc1C1CCN(C(=O)CO)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CO)C
• InChI: InChI=1S/C14H25N5O3/c1-17(7-8-20)9-12-15-16-14(18(12)2)11-3-5-19(6-4-11)13(22)10-21/h11,20-21H,3-10H2,1-2H3
• InChIKey: ZWIRELAIEKQHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-hydroxy-1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• 别名: 2-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.628101
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.41272
• LogD (pH = 7.4): -2.5723796
• Log P: -2.5382018
• 摩尔折射率: 84.4281 cm^3
• 极化性: 31.595768 Å^3
• 极化表面积: 94.72 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: 2
• Log P: -1.25
• LOG S: -1.71
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 6