ethyl 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 517757
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1=C(C)OCCO1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H29NO5/c1-3-27-22(26)23(12-7-11-19-9-5-4-6-10-19)13-8-14-24(17-23)21(25)20-18(2)28-15-16-29-20/h4-7,9-11H,3,8,12-17H2,1-2H3/b11-7+
• InChIKey: WJWZXJHKZGXLIY-YRNVUSSQSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6667778
• LogD (pH = 7.4): 2.6667786
• Log P: 2.6667786
• 摩尔折射率: 113.4658 cm^3
• 极化性: 43.132076 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.69
• LOG S: -3.38
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5