N-(4-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 373606
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(CC(COc2ccc(cc2)C)CCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C22H28N2O2/c1-17-5-11-22(12-6-17)26-16-20-4-3-13-24(15-20)14-19-7-9-21(10-8-19)23-18(2)25/h5-12,20H,3-4,13-16H2,1-2H3,(H,23,25)
• InChIKey: VMPWQZNBOJLOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-[4-({3-[(4-methylphenoxy)methyl]piperidin-1-yl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7437436
• LogD (pH = 7.4): 2.4249716
• Log P: 3.820143
• 摩尔折射率: 107.2083 cm^3
• 极化性: 40.944252 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.22
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6