2-(adamantan-1-yl)-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}acetamide

• ChemBase编号: 384848
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: C12(CC(=O)NCCCOC3CCN(CC3)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CN1CCC(CC1)OCCCNC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H36N2O2/c1-23-6-3-19(4-7-23)25-8-2-5-22-20(24)15-21-12-16-9-17(13-21)11-18(10-16)14-21/h16-19H,2-15H2,1H3,(H,22,24)
• InChIKey: WGQIBBDBIVQCSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}acetamide
• 别名: 2-(1-adamantyl)-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.14961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4297138
• LogD (pH = 7.4): 0.16579717
• Log P: 1.7689344
• 摩尔折射率: 101.0164 cm^3
• 极化性: 39.91824 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: 2.81
• LOG S: -4.14
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7