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

• ChemBase编号: 573777
• 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)NCc1c(F)cccc1)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1OCC(=O)NCc1ccccc1F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H31FN2O4/c1-20-5-4-12-32(16-20)17-24-13-21(22-9-11-27-28(14-22)36-19-35-27)8-10-26(24)34-18-29(33)31-15-23-6-2-3-7-25(23)30/h2-3,6-11,13-14,20H,4-5,12,15-19H2,1H3,(H,31,33)
• InChIKey: WRNZSXLXMIAINJ-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-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-(2-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.410971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8295858
• LogD (pH = 7.4): 3.4455752
• Log P: 5.004661
• 摩尔折射率: 136.2131 cm^3
• 极化性: 54.064297 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.85
• LOG S: -5.32
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8