N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-N-methylpiperidin-3-amine

• ChemBase编号: 396492
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(Cc2c(OC)cccc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2ccccc2OC)C)ccc1OC
• InChI: InChI=1S/C24H34N2O3/c1-25(15-13-19-11-12-23(28-3)24(16-19)29-4)21-9-7-14-26(18-21)17-20-8-5-6-10-22(20)27-2/h5-6,8,10-12,16,21H,7,9,13-15,17-18H2,1-4H3
• InChIKey: FQHNJARIOWNKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxybenzyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34035984
• LogD (pH = 7.4): 1.7432578
• Log P: 3.9389722
• 摩尔折射率: 118.5882 cm^3
• 极化性: 46.308678 Å^3
• 极化表面积: 34.17 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: 4.54
• LOG S: -2.28
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6