1-[(3,4-dimethoxyphenyl)methyl]-N-phenylpiperidin-3-amine

• ChemBase编号: 787613
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(Cc2cc(c(cc2)OC)OC)CC(Nc2ccccc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C20H26N2O2/c1-23-19-11-10-16(13-20(19)24-2)14-22-12-6-9-18(15-22)21-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18,21H,6,9,12,14-15H2,1-2H3
• InChIKey: SGPYRPULOCDYPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxyphenyl)methyl]-N-phenylpiperidin-3-amine
• IUPAC传统名: 1-[(3,4-dimethoxyphenyl)methyl]-N-phenylpiperidin-3-amine
• 别名: 1-(3,4-dimethoxybenzyl)-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58522993
• LogD (pH = 7.4): 2.3543208
• Log P: 3.3393636
• 摩尔折射率: 99.0211 cm^3
• 极化性: 37.95977 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -3.38
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 4