ethyl 4-benzyl-1-[(2,3-dimethoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 368576
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc(c1OC)OC)Cc1ccccc1
• InChI: InChI=1S/C24H31NO4/c1-4-29-23(26)24(17-19-9-6-5-7-10-19)13-15-25(16-14-24)18-20-11-8-12-21(27-2)22(20)28-3/h5-12H,4,13-18H2,1-3H3
• InChIKey: KLLOHGREPCFBAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-benzyl-1-[(2,3-dimethoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-benzyl-1-[(2,3-dimethoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-benzyl-1-(2,3-dimethoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1295774
• LogD (pH = 7.4): 3.8344889
• Log P: 4.3094997
• 摩尔折射率: 114.6237 cm^3
• 极化性: 44.93562 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -3.04
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5