3,5-dimethyl-N-[2-(1-methylpiperidin-4-yl)ethyl]adamantane-1-carboxamide

• ChemBase编号: 842326
• 分子式: C21H36N2O
• 平均质量: 332.52334
• 单一同位素质量: 332.28276378
• SMILES: C12(C(=O)NCCC3CCN(CC3)C)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: CN1CCC(CC1)CCNC(=O)C12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C21H36N2O/c1-19-10-17-11-20(2,13-19)15-21(12-17,14-19)18(24)22-7-4-16-5-8-23(3)9-6-16/h16-17H,4-15H2,1-3H3,(H,22,24)
• InChIKey: ZVZFBVVEIXNAFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[2-(1-methylpiperidin-4-yl)ethyl]adamantane-1-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[2-(1-methylpiperidin-4-yl)ethyl]adamantane-1-carboxamide
• 别名: 3,5-dimethyl-N-[2-(1-methylpiperidin-4-yl)ethyl]adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 16.17723
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.095007844
• LogD (pH = 7.4): 1.2921644
• Log P: 3.2506258
• 摩尔折射率: 99.0045 cm^3
• 极化性: 39.234898 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.89
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4