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

• ChemBase编号: 828374
• 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)NCc1cc(F)ccc1)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1OCC(=O)NCc1cccc(c1)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H31FN2O4/c1-20-4-3-11-32(16-20)17-24-13-22(23-8-10-27-28(14-23)36-19-35-27)7-9-26(24)34-18-29(33)31-15-21-5-2-6-25(30)12-21/h2,5-10,12-14,20H,3-4,11,15-19H2,1H3,(H,31,33)
• InChIKey: ISMIYYPOQQMWCM-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-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-(3-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.586045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8295856
• LogD (pH = 7.4): 3.445575
• Log P: 5.004661
• 摩尔折射率: 136.2131 cm^3
• 极化性: 54.064434 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: -5.46
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8