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

• ChemBase编号: 379042
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: COc1cc2OCOc2cc1CN(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C23H30N2O3/c1-24(15-19-13-22-23(28-17-27-22)14-21(19)26-2)20-9-6-11-25(16-20)12-10-18-7-4-3-5-8-18/h3-5,7-8,13-14,20H,6,9-12,15-17H2,1-2H3
• InChIKey: IYYHFCZFJLTTNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43129018
• LogD (pH = 7.4): 1.921643
• Log P: 3.8775482
• 摩尔折射率: 111.4287 cm^3
• 极化性: 43.727745 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 4.52
• LOG S: -1.81
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6