(2H-1,3-benzodioxol-5-ylmethyl)({4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)amine

• ChemBase编号: 561761
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c12c(OCO1)ccc(c2)CNCc1ccc(cc1)OCCN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)CCOc1ccc(cc1)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H30N2O3/c1-18-3-2-10-25(16-18)11-12-26-21-7-4-19(5-8-21)14-24-15-20-6-9-22-23(13-20)28-17-27-22/h4-9,13,18,24H,2-3,10-12,14-17H2,1H3
• InChIKey: IWEKLEIKWOMILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)({4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)({4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl){4-[2-(3-methylpiperidin-1-yl)ethoxy]benzyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2684276
• LogD (pH = 7.4): 0.8186818
• Log P: 3.9556134
• 摩尔折射率: 110.7814 cm^3
• 极化性: 43.80276 Å^3
• 极化表面积: 42.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.29
• 极化表面积: 42.96 Å^2
• 可自由旋转的化学键: 8