1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 774443
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(=O)CN2C(=O)OCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)N)N1CCCCC1)CN1CCOC1=O
• InChI: InChI=1S/C16H26N4O4/c17-14(22)16(20-6-2-1-3-7-20)4-8-18(9-5-16)13(21)12-19-10-11-24-15(19)23/h1-12H2,(H2,17,22)
• InChIKey: BEGPTCXNXWUJCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.783195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7970626
• LogD (pH = 7.4): -2.025235
• Log P: -1.2404171
• 摩尔折射率: 87.1538 cm^3
• 极化性: 33.950016 Å^3
• 极化表面积: 96.18 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: -0.64
• LOG S: -2.43
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 4