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

• ChemBase编号: 505791
• 分子式: C21H35N3O4
• 平均质量: 393.5203
• 单一同位素质量: 393.26275662
• SMILES: N1(C(=O)CCC(C(=O)NCC(O)(CC=C)CC=C)C1)CCCN1CCOCC1
• Canonical SMILES: C=CCC(CNC(=O)C1CCC(=O)N(C1)CCCN1CCOCC1)(CC=C)O
• InChI: InChI=1S/C21H35N3O4/c1-3-8-21(27,9-4-2)17-22-20(26)18-6-7-19(25)24(16-18)11-5-10-23-12-14-28-15-13-23/h3-4,18,27H,1-2,5-17H2,(H,22,26)
• InChIKey: VUHBVOUXUFRVCP-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-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.86
• LOG S: -1.26
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 11
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.3367511
• LogD (pH = 7.4): -0.042059
• Log P: 0.07738049
• 摩尔折射率: 110.2069 cm^3
• 极化性: 42.734097 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 14.255802
• 质子受体: 5
• 质子供体: 2