ethyl 3-[(3-methoxyphenyl)methyl]-1-methylpiperidine-3-carboxylate

• ChemBase编号: 496098
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: C1(C(=O)OCC)(CN(CCC1)C)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H25NO3/c1-4-21-16(19)17(9-6-10-18(2)13-17)12-14-7-5-8-15(11-14)20-3/h5,7-8,11H,4,6,9-10,12-13H2,1-3H3
• InChIKey: XIKJMADNYSRCRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-methylpiperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-methylpiperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-methyl-3-piperidinecarboxylate

理论计算性质

JChem

• LogD (pH = 5.5): -0.19494194
• LogD (pH = 7.4): 1.476904
• Log P: 2.8986053
• 摩尔折射率: 83.3939 cm^3
• 极化性: 32.82114 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 3.48
• LOG S: -1.38
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0