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

• ChemBase编号: 688702
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1noc(c1)CN1CCC(CC1)O)CC
• InChI: InChI=1S/C18H30N4O3/c1-3-21(4-2)14-5-10-22(12-14)18(24)17-11-16(25-19-17)13-20-8-6-15(23)7-9-20/h11,14-15,23H,3-10,12-13H2,1-2H3
• InChIKey: KIQJEPKCJXNFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[3-(diethylamino)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({3-[3-(diethylamino)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• 别名: 1-[(3-{[3-(diethylamino)pyrrolidin-1-yl]carbonyl}isoxazol-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.8466396
• LogD (pH = 7.4): -2.1857333
• Log P: -0.11844625
• 摩尔折射率: 98.2272 cm^3
• 极化性: 37.174538 Å^3
• 极化表面积: 73.05 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: 6
• 质子供体: 1
• Log P: -2.3
• LOG S: -1.1
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6