N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 671021
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: N1(C(=O)CCC(C(=O)NCC(O)(CC=C)CC=C)C1)CCN1CCOCC1
• Canonical SMILES: C=CCC(CNC(=O)C1CCC(=O)N(C1)CCN1CCOCC1)(CC=C)O
• InChI: InChI=1S/C20H33N3O4/c1-3-7-20(26,8-4-2)16-21-19(25)17-5-6-18(24)23(15-17)10-9-22-11-13-27-14-12-22/h3-4,17,26H,1-2,5-16H2,(H,21,25)
• InChIKey: UUSZQJBXODSNSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.257003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.86243445
• LogD (pH = 7.4): -0.017227147
• Log P: 0.017420758
• 摩尔折射率: 105.3415 cm^3
• 极化性: 40.896454 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -0.7
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 10