2-(dimethyl-1,2-oxazol-4-yl)-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: 855668
• 分子式: C19H30N6O3
• 平均质量: 390.4799
• 单一同位素质量: 390.23793885
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2c(onc2C)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C19H30N6O3/c1-13-16(14(2)28-22-13)11-18(27)25-7-5-15(6-8-25)19-21-20-17(24(19)4)12-23(3)9-10-26/h15,26H,5-12H2,1-4H3
• InChIKey: IQOQUNCYVNUOJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-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-(dimethyl-1,2-oxazol-4-yl)-1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• 别名: 2-[[(5-{1-[(3,5-dimethylisoxazol-4-yl)acetyl]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: 15.593013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0657027
• LogD (pH = 7.4): -1.2253152
• Log P: -1.191137
• 摩尔折射率: 108.631 cm^3
• 极化性: 40.069122 Å^3
• 极化表面积: 100.52 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: 7
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.39
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7