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

• ChemBase编号: 399019
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(CC(N(Cc2ccccc2)C)CCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H30N2O2/c1-23(15-18-8-5-4-6-9-18)20-10-7-13-24(17-20)16-19-11-12-21(25-2)22(14-19)26-3/h4-6,8-9,11-12,14,20H,7,10,13,15-17H2,1-3H3
• InChIKey: WHZNRWBQKVMQBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3150069
• LogD (pH = 7.4): 1.7700589
• Log P: 3.8079822
• 摩尔折射率: 107.37 cm^3
• 极化性: 42.043106 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.39
• LOG S: -1.63
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5