2-(adamantan-1-yl)-N-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}acetamide

• ChemBase编号: 682839
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: C12(CC(=O)NCCCN3CC(CO)CCC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: OCC1CCCN(C1)CCCNC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H36N2O2/c24-15-16-3-1-5-23(14-16)6-2-4-22-20(25)13-21-10-17-7-18(11-21)9-19(8-17)12-21/h16-19,24H,1-15H2,(H,22,25)
• InChIKey: RSKBOENXVDAEHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.355653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.604088
• LogD (pH = 7.4): -0.04198473
• Log P: 1.6279653
• 摩尔折射率: 100.9844 cm^3
• 极化性: 39.845318 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.54
• LOG S: -3.91
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7