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

• ChemBase编号: 836872
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: N1(C(=O)CCC(C(=O)NCC(O)(CC=C)CC=C)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCC(CC=C)(CC=C)O
• InChI: InChI=1S/C17H28N2O4/c1-4-8-17(22,9-5-2)13-18-16(21)14-6-7-15(20)19(12-14)10-11-23-3/h4-5,14,22H,1-2,6-13H2,3H3,(H,18,21)
• InChIKey: ZNHOYPCXVQZVCJ-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-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.256646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17030093
• LogD (pH = 7.4): 0.17030111
• Log P: 0.17030118
• 摩尔折射率: 89.2914 cm^3
• 极化性: 34.57882 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.47
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9