2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(2-methoxyethyl)acetamide

• ChemBase编号: 679243
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NCCOC)CN1CC(CCC1)C
• Canonical SMILES: COCCNC(=O)COc1ccc(cc1CN1CCCC(C1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H32N2O5/c1-18-4-3-10-27(14-18)15-21-12-19(20-6-8-23-24(13-20)32-17-31-23)5-7-22(21)30-16-25(28)26-9-11-29-2/h5-8,12-13,18H,3-4,9-11,14-17H2,1-2H3,(H,26,28)
• InChIKey: PHXAEDIYTZJWBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(2-methoxyethyl)acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.947129
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0845654
• LogD (pH = 7.4): 1.531424
• Log P: 3.0905104
• 摩尔折射率: 122.4276 cm^3
• 极化性: 49.19909 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.13
• LOG S: -3.46
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 8