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

• ChemBase编号: 860083
• 分子式: C15H27N5O3
• 平均质量: 325.40658
• 单一同位素质量: 325.21138975
• SMILES: n1(c(nnc1C1CCN(C(=O)COC)CC1)CN(CCO)C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1nnc(n1C)CN(CCO)C
• InChI: InChI=1S/C15H27N5O3/c1-18(8-9-21)10-13-16-17-15(19(13)2)12-4-6-20(7-5-12)14(22)11-23-3/h12,21H,4-11H2,1-3H3
• InChIKey: GXCMAGCSVYKGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone
• 别名: 2-[({5-[1-(methoxyacetyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.592988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7695935
• LogD (pH = 7.4): -1.9292529
• Log P: -1.8950752
• 摩尔折射率: 89.1793 cm^3
• 极化性: 33.495827 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7
• 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: -2.35
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7