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

• ChemBase编号: 664920
• 分子式: C28H39N3O4
• 平均质量: 481.62696
• 单一同位素质量: 481.29405674
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NCCN(CC)CC)CN1CC(CCC1)C
• Canonical SMILES: CCN(CCNC(=O)COc1ccc(cc1CN1CCCC(C1)C)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C28H39N3O4/c1-4-30(5-2)14-12-29-28(32)19-33-25-10-8-22(23-9-11-26-27(16-23)35-20-34-26)15-24(25)18-31-13-6-7-21(3)17-31/h8-11,15-16,21H,4-7,12-14,17-20H2,1-3H3,(H,29,32)
• InChIKey: BDLDTBZLZWLYLE-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-(diethylamino)ethyl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[2-(diethylamino)ethyl]acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-[2-(diethylamino)ethyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 5.53
• LOG S: -3.37

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 15.193817
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5269663
• LogD (pH = 7.4): 0.66215235
• Log P: 3.8697462
• 摩尔折射率: 138.9004 cm^3
• 极化性: 55.57334 Å^3
• 极化表面积: 63.27 Å^2