2-(3-hydroxyadamantan-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide

• ChemBase编号: 336281
• 分子式: C20H34N2O2
• 平均质量: 334.49616
• 单一同位素质量: 334.26202834
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)CC(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)CC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C20H34N2O2/c1-22-6-2-3-15(13-22)4-5-21-18(23)12-19-8-16-7-17(9-19)11-20(24,10-16)14-19/h15-17,24H,2-14H2,1H3,(H,21,23)
• InChIKey: NIIZCBYSNPKKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyadamantan-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-hydroxyadamantan-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide
• 别名: 2-(3-hydroxy-1-adamantyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.124224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0126703
• LogD (pH = 7.4): -0.655352
• Log P: 1.3459123
• 摩尔折射率: 96.2086 cm^3
• 极化性: 38.00347 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.1
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5