N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-3,5-dimethyladamantane-1-carboxamide

• ChemBase编号: 469763
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: C12(C(=O)NCCN3CCC(CC3)CO)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: OCC1CCN(CC1)CCNC(=O)C12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C21H36N2O2/c1-19-9-17-10-20(2,13-19)15-21(11-17,14-19)18(25)22-5-8-23-6-3-16(12-24)4-7-23/h16-17,24H,3-15H2,1-2H3,(H,22,25)
• InChIKey: CBDYBIWZPFNYQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-3,5-dimethyladamantane-1-carboxamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-3,5-dimethyladamantane-1-carboxamide
• 别名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-3,5-dimethyladamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.355745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20492019
• LogD (pH = 7.4): 1.5498916
• Log P: 2.193909
• 摩尔折射率: 100.6188 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.28
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5