2-[methyl({4-methyl-5-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol

• ChemBase编号: 514645
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncoc2C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ncoc1C)C
• InChI: InChI=1S/C17H26N6O3/c1-12-15(18-11-26-12)17(25)23-6-4-13(5-7-23)16-20-19-14(22(16)3)10-21(2)8-9-24/h11,13,24H,4-10H2,1-3H3
• InChIKey: XTGHXKPCUCJELQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({4-methyl-5-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-{methyl[(4-methyl-5-{1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]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): -2.2139945
• LogD (pH = 7.4): -1.3736539
• Log P: -1.3394762
• 摩尔折射率: 98.8835 cm^3
• 极化性: 36.286488 Å^3
• 极化表面积: 100.52 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: 7
• 质子供体: 1
• Log P: -1.39
• LOG S: -1.97
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6