4-(1-{1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 816479
• 分子式: C22H36N4O4
• 平均质量: 420.54564
• 单一同位素质量: 420.27365565
• SMILES: C1(C(=O)N2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)ON=C(C1)C(C)C
• Canonical SMILES: O=C(C1ON=C(C1)C(C)C)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H36N4O4/c1-16(2)19-15-20(30-23-19)22(28)25-9-5-18(6-10-25)24-7-3-17(4-8-24)21(27)26-11-13-29-14-12-26/h16-18,20H,3-15H2,1-2H3
• InChIKey: HGIWCFYQGILZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-{1-[1-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• 别名: 1'-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 15.382471
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.764657
• LogD (pH = 7.4): -1.2540603
• Log P: 0.52775913
• 摩尔折射率: 113.8091 cm^3
• 极化性: 44.428146 Å^3
• 极化表面积: 74.68 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: 0
• Log P: 0.42
• LOG S: 0.18
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3