N-[(1-{[2-(benzyloxy)phenyl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 704871
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(Cc2c(OCc3ccccc3)cccc2)CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-18(25)23-14-20-10-7-13-24(15-20)16-21-11-5-6-12-22(21)26-17-19-8-3-2-4-9-19/h2-6,8-9,11-12,20H,7,10,13-17H2,1H3,(H,23,25)
• InChIKey: UWXJJNYRSXDRJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(benzyloxy)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[2-(benzyloxy)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: N-({1-[2-(benzyloxy)benzyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.83188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23940308
• LogD (pH = 7.4): 2.0064263
• Log P: 3.0136263
• 摩尔折射率: 105.2213 cm^3
• 极化性: 41.030872 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: 2.78
• LOG S: -4.14
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7