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

• ChemBase编号: 617143
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(C(=O)N2CC(CC2)(CC)CC)noc(c1)CN1CC(O)CCC1
• Canonical SMILES: CCC1(CC)CCN(C1)C(=O)c1noc(c1)CN1CCCC(C1)O
• InChI: InChI=1S/C18H29N3O3/c1-3-18(4-2)7-9-21(13-18)17(23)16-10-15(24-19-16)12-20-8-5-6-14(22)11-20/h10,14,22H,3-9,11-13H2,1-2H3
• InChIKey: HMNGEEWZZMXEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3,3-diethylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: 1-{[3-(3,3-diethylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-3-ol
• 别名: 1-({3-[(3,3-diethylpyrrolidin-1-yl)carbonyl]isoxazol-5-yl}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23351039
• LogD (pH = 7.4): 1.5641359
• Log P: 1.6964029
• 摩尔折射率: 93.5362 cm^3
• 极化性: 35.645256 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.93
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5