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

• ChemBase编号: 726048
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1(c(nnc1C1CCN(C(=O)CN2CCCC2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CN1CCCC1)C
• InChI: InChI=1S/C18H32N6O2/c1-21(11-12-25)13-16-19-20-18(22(16)2)15-5-9-24(10-6-15)17(26)14-23-7-3-4-8-23/h15,25H,3-14H2,1-2H3
• InChIKey: HKMPMQHRIQCWAM-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-(pyrrolidin-1-yl)ethan-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-(pyrrolidin-1-yl)ethanone
• 别名: 2-[methyl({4-methyl-5-[1-(pyrrolidin-1-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.820842
• LogD (pH = 7.4): -2.2109687
• Log P: -1.4236578
• 摩尔折射率: 103.6959 cm^3
• 极化性: 39.088566 Å^3
• 极化表面积: 77.73 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: 0.23
• LOG S: -3.36
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 7