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

• ChemBase编号: 722324
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)nocc1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1nocc1
• InChI: InChI=1S/C19H28N4O4/c24-18(22-9-12-26-13-10-22)15-2-1-6-23(14-15)16-3-7-21(8-4-16)19(25)17-5-11-27-20-17/h5,11,15-16H,1-4,6-10,12-14H2
• InChIKey: RNXNYUCWOISYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(isoxazol-3-ylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.647705
• LogD (pH = 7.4): -2.2637396
• Log P: -0.30063275
• 摩尔折射率: 100.3689 cm^3
• 极化性: 38.10019 Å^3
• 极化表面积: 79.12 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: 6
• 质子供体: 0
• Log P: -1.11
• LOG S: -2.31
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 3