1-({3-[(2S)-4-methyl-2-(propan-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol

• ChemBase编号: 532052
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)c2noc(c2)CN2CCC(CC2)O)[C@H](CN(CC1)C)C(C)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCN(C[C@@H]1C(C)C)C
• InChI: InChI=1S/C18H30N4O3/c1-13(2)17-12-20(3)8-9-22(17)18(24)16-10-15(25-19-16)11-21-6-4-14(23)5-7-21/h10,13-14,17,23H,4-9,11-12H2,1-3H3/t17-/m1/s1
• InChIKey: YOOLMPYLYGMIJO-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2S)-4-methyl-2-(propan-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({3-[(2S)-2-isopropyl-4-methylpiperazine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• 别名: 1-[(3-{[(2S)-2-isopropyl-4-methylpiperazin-1-yl]carbonyl}isoxazol-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7237563
• LogD (pH = 7.4): 0.026544353
• Log P: 0.35228127
• 摩尔折射率: 97.6088 cm^3
• 极化性: 37.174534 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.73
• LOG S: -1.59
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4