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

• ChemBase编号: 830656
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(C(=O)NCc1c(OCc2ccccc2)cccc1)C1N(C)CCCC1
• Canonical SMILES: O=C(CC1CCCCN1C)NCc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-24-14-8-7-12-20(24)15-22(25)23-16-19-11-5-6-13-21(19)26-17-18-9-3-2-4-10-18/h2-6,9-11,13,20H,7-8,12,14-17H2,1H3,(H,23,25)
• InChIKey: RGBQFTCXIYGMGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6855755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15359984
• LogD (pH = 7.4): 1.4826853
• Log P: 3.523307
• 摩尔折射率: 104.9916 cm^3
• 极化性: 41.03084 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: 3.32
• LOG S: -4.61
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7