N-(1-{[4-(2-phenylethoxy)phenyl]methyl}piperidin-4-yl)acetamide

• ChemBase编号: 361776
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(Cc2ccc(cc2)OCCc2ccccc2)CCC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)Cc1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-18(25)23-21-11-14-24(15-12-21)17-20-7-9-22(10-8-20)26-16-13-19-5-3-2-4-6-19/h2-10,21H,11-17H2,1H3,(H,23,25)
• InChIKey: XDDJWJGCYGKXKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(2-phenylethoxy)phenyl]methyl}piperidin-4-yl)acetamide
• IUPAC传统名: N-(1-{[4-(2-phenylethoxy)phenyl]methyl}piperidin-4-yl)acetamide
• 别名: N-{1-[4-(2-phenylethoxy)benzyl]piperidin-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.65421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15678425
• LogD (pH = 7.4): 1.9309081
• Log P: 2.8001301
• 摩尔折射率: 105.2571 cm^3
• 极化性: 40.956017 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.14
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7