ethyl 1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 334585
• 分子式: C21H31NO5
• 平均质量: 377.47454
• 单一同位素质量: 377.2202231
• SMILES: C1(C(=O)OCC)(CN(C/C=C/c2cc(c(cc2)O)OC)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C/C=C/c1ccc(c(c1)OC)O)C(=O)OCC
• InChI: InChI=1S/C21H31NO5/c1-4-27-20(24)21(11-14-25-2)10-6-13-22(16-21)12-5-7-17-8-9-18(23)19(15-17)26-3/h5,7-9,15,23H,4,6,10-14,16H2,1-3H3/b7-5+
• InChIKey: KANRLDTZUXXYFL-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.009166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18066134
• LogD (pH = 7.4): 1.9400657
• Log P: 2.8548265
• 摩尔折射率: 106.8909 cm^3
• 极化性: 41.32222 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.18
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6