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

• ChemBase编号: 726003
• 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(c(F)ccc1)C)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1OCC(=O)Nc1cccc(c1C)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H31FN2O4/c1-19-5-4-12-32(15-19)16-23-13-21(22-9-11-27-28(14-22)36-18-35-27)8-10-26(23)34-17-29(33)31-25-7-3-6-24(30)20(25)2/h3,6-11,13-14,19H,4-5,12,15-18H2,1-2H3,(H,31,33)
• InChIKey: ROGWYXADEUWLRX-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-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(3-fluoro-2-methylphenyl)acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-(3-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.441694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6361067
• LogD (pH = 7.4): 4.252096
• Log P: 5.8111777
• 摩尔折射率: 138.2001 cm^3
• 极化性: 53.980465 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: -6.01
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7