N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine

• ChemBase编号: 365533
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(c(cc2c(c1)OCO2)OC)CNC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1cc2OCOc2cc1OC
• InChI: InChI=1S/C22H28N2O4/c1-25-19-7-3-5-16(9-19)13-24-8-4-6-18(14-24)23-12-17-10-21-22(28-15-27-21)11-20(17)26-2/h3,5,7,9-11,18,23H,4,6,8,12-15H2,1-2H3
• InChIKey: MMCWZPAHYBDYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• 别名: N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(3-methoxybenzyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44794747
• LogD (pH = 7.4): 1.6344455
• Log P: 3.0481677
• 摩尔折射率: 107.8422 cm^3
• 极化性: 42.628178 Å^3
• 极化表面积: 52.19 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: 6
• 质子供体: 1
• Log P: 3.68
• LOG S: -1.93
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 5