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

• ChemBase编号: 832175
• 分子式: C29H31FN2O4
• 平均质量: 490.5658432
• 单一同位素质量: 490.2267857
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)Nc1c(cc(cc1)F)C)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1OCC(=O)Nc1ccc(cc1C)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H31FN2O4/c1-19-4-3-11-32(15-19)16-23-13-21(22-6-10-27-28(14-22)36-18-35-27)5-9-26(23)34-17-29(33)31-25-8-7-24(30)12-20(25)2/h5-10,12-14,19H,3-4,11,15-18H2,1-2H3,(H,31,33)
• InChIKey: USFPPZGMKHYWOC-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-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-(4-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.681869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.636106
• LogD (pH = 7.4): 4.2520967
• Log P: 5.8111777
• 摩尔折射率: 138.2001 cm^3
• 极化性: 53.978703 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.93
• LOG S: -6.1
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7