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

• ChemBase编号: 529192
• 分子式: C26H33NO4
• 平均质量: 423.54452
• 单一同位素质量: 423.24095854
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(CC1)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C/C=C/c1ccc(cc1)OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H33NO4/c1-4-31-25(28)26(20-22-7-5-9-24(19-22)30-3)14-17-27(18-15-26)16-6-8-21-10-12-23(29-2)13-11-21/h5-13,19H,4,14-18,20H2,1-3H3/b8-6+
• InChIKey: VTCZAKBGYDAQQS-SOFGYWHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5420191
• LogD (pH = 7.4): 4.2932854
• Log P: 4.9194155
• 摩尔折射率: 124.9423 cm^3
• 极化性: 48.457523 Å^3
• 极化表面积: 48.0 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: 0
• Log P: 4.9
• LOG S: -4.14
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6