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

• ChemBase编号: 738202
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)nocc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccon1)NC1CC1
• InChI: InChI=1S/C18H26N4O3/c23-17(19-14-3-4-14)13-2-1-8-22(12-13)15-5-9-21(10-6-15)18(24)16-7-11-25-20-16/h7,11,13-15H,1-6,8-10,12H2,(H,19,23)
• InChIKey: MZKCUFUPTZBQRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.473176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1724486
• LogD (pH = 7.4): -1.7573391
• Log P: 0.15975618
• 摩尔折射率: 93.6089 cm^3
• 极化性: 35.539646 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: -1.47
• LOG S: -1.78
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4