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

• ChemBase编号: 515713
• 分子式: C30H34N2O5
• 平均质量: 502.60136
• 单一同位素质量: 502.2467722
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)Nc1c(cc(cc1)OC)C)CN1CC(CCC1)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)COc1ccc(cc1CN1CCCC(C1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H34N2O5/c1-20-5-4-12-32(16-20)17-24-14-22(23-7-11-28-29(15-23)37-19-36-28)6-10-27(24)35-18-30(33)31-26-9-8-25(34-3)13-21(26)2/h6-11,13-15,20H,4-5,12,16-19H2,1-3H3,(H,31,33)
• InChIKey: HETQYIZWOAJJHD-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-(4-methoxy-2-methylphenyl)acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-methoxy-2-methylphenyl)acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-(4-methoxy-2-methylphenyl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 5.61
• LOG S: -5.58

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 12.737244
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3357327
• LogD (pH = 7.4): 3.9517236
• Log P: 5.5108047
• 摩尔折射率: 144.4469 cm^3
• 极化性: 56.855724 Å^3
• 极化表面积: 69.26 Å^2