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

• ChemBase编号: 484075
• 分子式: C31H36N2O6
• 平均质量: 532.62734
• 单一同位素质量: 532.25733688
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NCc1cc(cc(c1)OC)OC)CN1CC(CCC1)C
• Canonical SMILES: COc1cc(CNC(=O)COc2ccc(cc2CN2CCCC(C2)C)c2ccc3c(c2)OCO3)cc(c1)OC
• InChI: InChI=1S/C31H36N2O6/c1-21-5-4-10-33(17-21)18-25-13-23(24-7-9-29-30(14-24)39-20-38-29)6-8-28(25)37-19-31(34)32-16-22-11-26(35-2)15-27(12-22)36-3/h6-9,11-15,21H,4-5,10,16-20H2,1-3H3,(H,32,34)
• InChIKey: KRJCZDPVYAAWCR-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-[(3,5-dimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(3,5-dimethoxyphenyl)methyl]acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-(3,5-dimethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.976293
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3715409
• LogD (pH = 7.4): 2.9875305
• Log P: 4.5466166
• 摩尔折射率: 148.9231 cm^3
• 极化性: 59.45202 Å^3
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.72
• LOG S: -4.99
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 8