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

• ChemBase编号: 397789
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(C(=O)N2C(C)CCCC2)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCCCC1C
• InChI: InChI=1S/C16H25N3O3/c1-12-4-2-3-7-19(12)16(21)15-10-14(22-17-15)11-18-8-5-13(20)6-9-18/h10,12-13,20H,2-9,11H2,1H3
• InChIKey: SLXXBRVGYZMMKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-methylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[3-(2-methylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-({3-[(2-methylpiperidin-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91546524
• LogD (pH = 7.4): 0.35610846
• Log P: 0.4680326
• 摩尔折射率: 84.7051 cm^3
• 极化性: 31.976427 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.52
• LOG S: -1.45
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3