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

• ChemBase编号: 440139
• 分子式: C20H30N6O3
• 平均质量: 402.4906
• 单一同位素质量: 402.23793885
• SMILES: n1(c(nnc1C1CCN(C(=O)c2onc(c2)CC)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C20H30N6O3/c1-3-15-12-17(29-23-15)20(28)26-10-4-14(5-11-26)19-22-21-18(24(19)2)13-25-8-6-16(27)7-9-25/h12,14,16,27H,3-11,13H2,1-2H3
• InChIKey: FNRMUBIBCCSAOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(3-ethyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(3-ethyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-[(5-{1-[(3-ethylisoxazol-5-yl)carbonyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.686859
• LogD (pH = 7.4): -0.7829601
• Log P: -0.74216515
• 摩尔折射率: 111.3663 cm^3
• 极化性: 41.062695 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.59
• LOG S: -2.09
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5