N-methyl-1-(2-phenylethyl)-N-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-amine

• ChemBase编号: 823234
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: c1(c(c(c(cc1)OC)OC)OC)CN(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C24H34N2O3/c1-25(17-20-12-13-22(27-2)24(29-4)23(20)28-3)21-11-8-15-26(18-21)16-14-19-9-6-5-7-10-19/h5-7,9-10,12-13,21H,8,11,14-18H2,1-4H3
• InChIKey: ZGBTZEJLNIUSMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(2-phenylethyl)-N-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-methyl-1-(2-phenylethyl)-N-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-amine
• 别名: N-methyl-1-(2-phenylethyl)-N-(2,3,4-trimethoxybenzyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46749812
• LogD (pH = 7.4): 1.957991
• Log P: 3.9389722
• 摩尔折射率: 118.5882 cm^3
• 极化性: 46.311268 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: 4.26
• LOG S: -2.39
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6