1-[3-(1,2-oxazinan-2-yl)propanoyl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 443987
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(=O)CCN2OCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)N)N1CCCCC1)CCN1CCCCO1
• InChI: InChI=1S/C18H32N4O3/c19-17(24)18(21-9-2-1-3-10-21)7-13-20(14-8-18)16(23)6-12-22-11-4-5-15-25-22/h1-15H2,(H2,19,24)
• InChIKey: JUZIDKWIKGFMIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2164714
• LogD (pH = 7.4): -1.4440285
• Log P: -0.6592024
• 摩尔折射率: 96.4206 cm^3
• 极化性: 37.878532 Å^3
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.34
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 5