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

• ChemBase编号: 674615
• 分子式: C31H36N2O5
• 平均质量: 516.62794
• 单一同位素质量: 516.26242226
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NCCc1cc(OC)ccc1)CN1CC(CCC1)C
• Canonical SMILES: COc1cccc(c1)CCNC(=O)COc1ccc(cc1CN1CCCC(C1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H36N2O5/c1-22-5-4-14-33(18-22)19-26-16-24(25-9-11-29-30(17-25)38-21-37-29)8-10-28(26)36-20-31(34)32-13-12-23-6-3-7-27(15-23)35-2/h3,6-11,15-17,22H,4-5,12-14,18-21H2,1-2H3,(H,32,34)
• InChIKey: UQQCYVSBACLNDG-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-(3-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[2-(3-methoxyphenyl)ethyl]acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-[2-(3-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.010615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8178731
• LogD (pH = 7.4): 3.4338627
• Log P: 4.992949
• 摩尔折射率: 147.2149 cm^3
• 极化性: 58.78895 Å^3
• 极化表面积: 69.26 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: 6
• 质子供体: 1
• Log P: 5.85
• LOG S: -5.44
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 9