N-(2-methoxyethyl)-1-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 607356
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)nocc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1nocc1
• InChI: InChI=1S/C18H28N4O4/c1-25-12-7-19-17(23)14-3-2-8-22(13-14)15-4-9-21(10-5-15)18(24)16-6-11-26-20-16/h6,11,14-15H,2-5,7-10,12-13H2,1H3,(H,19,23)
• InChIKey: MMDHIMCYLKHVBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: 1'-(isoxazol-3-ylcarbonyl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.501202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7067184
• LogD (pH = 7.4): -2.3383496
• Log P: -0.35278386
• 摩尔折射率: 97.4412 cm^3
• 极化性: 36.98395 Å^3
• 极化表面积: 87.91 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: -1.68
• LOG S: -1.73
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6