ethyl 4-(2-phenylethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 694365
• 分子式: C26H35NO5
• 平均质量: 441.5598
• 单一同位素质量: 441.25152323
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1CCC(C(=O)OCC)(CCc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cc(OC)c(cc1OC)OC)CCc1ccccc1
• InChI: InChI=1S/C26H35NO5/c1-5-32-25(28)26(12-11-20-9-7-6-8-10-20)13-15-27(16-14-26)19-21-17-23(30-3)24(31-4)18-22(21)29-2/h6-10,17-18H,5,11-16,19H2,1-4H3
• InChIKey: VAFJZYVAGXXYFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenylethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenylethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenylethyl)-1-(2,4,5-trimethoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6909075
• LogD (pH = 7.4): 4.2898655
• Log P: 4.596397
• 摩尔折射率: 125.6879 cm^3
• 极化性: 49.29168 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.67
• LOG S: -4.39
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6