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

• ChemBase编号: 351834
• 分子式: C29H41N3O4
• 平均质量: 495.65354
• 单一同位素质量: 495.30970681
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NCC(CN(C)C)(C)C)CN1CC(CCC1)C
• Canonical SMILES: CN(CC(CNC(=O)COc1ccc(cc1CN1CCCC(C1)C)c1ccc2c(c1)OCO2)(C)C)C
• InChI: InChI=1S/C29H41N3O4/c1-21-7-6-12-32(15-21)16-24-13-22(23-9-11-26-27(14-23)36-20-35-26)8-10-25(24)34-17-28(33)30-18-29(2,3)19-31(4)5/h8-11,13-14,21H,6-7,12,15-20H2,1-5H3,(H,30,33)
• InChIKey: JWNZSWVDOMTNRD-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-(dimethylamino)-2,2-dimethylpropyl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.253649
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3182712
• LogD (pH = 7.4): 0.7152847
• Log P: 4.187765
• 摩尔折射率: 143.0279 cm^3
• 极化性: 57.41782 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.5
• LOG S: -3.37
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 9