1-[3-(morpholin-4-yl)propyl]-6-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 455828
• 分子式: C19H32N4O5
• 平均质量: 396.48118
• 单一同位素质量: 396.23727014
• SMILES: C1(=O)N(CCNC(=O)C2CN(C(=O)CC2)CCCN2CCOCC2)CCCO1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCN1CCCOC1=O
• InChI: InChI=1S/C19H32N4O5/c24-17-4-3-16(15-23(17)7-1-6-21-10-13-27-14-11-21)18(25)20-5-9-22-8-2-12-28-19(22)26/h16H,1-15H2,(H,20,25)
• InChIKey: YJHVVZKCHNBXNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[3-(4-morpholinyl)propyl]-6-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.512364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9167418
• LogD (pH = 7.4): -1.6220499
• Log P: -1.5026106
• 摩尔折射率: 103.3297 cm^3
• 极化性: 40.171158 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.22
• LOG S: -0.1
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 8