ethyl 1-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 351627
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: C1(C(=O)OCC)(CCc2ccccc2)CCN(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H31NO3/c1-3-28-23(26)24(14-13-20-7-5-4-6-8-20)15-17-25(18-16-24)19-21-9-11-22(27-2)12-10-21/h4-12H,3,13-19H2,1-2H3
• InChIKey: WDDJONZTKHOITI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(4-methoxybenzyl)-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3439481
• LogD (pH = 7.4): 4.1163607
• Log P: 4.9117393
• 摩尔折射率: 112.7615 cm^3
• 极化性: 44.271954 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.94
• LOG S: -4.36
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6