2-({[1-(3,5-dimethyladamantane-1-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase编号: 318716
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: C12(C(=O)N3CCC(CC3)OCc3ncccc3)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: O=C(C12CC3CC(C2)(CC(C1)(C3)C)C)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C24H34N2O2/c1-22-11-18-12-23(2,15-22)17-24(13-18,16-22)21(27)26-9-6-20(7-10-26)28-14-19-5-3-4-8-25-19/h3-5,8,18,20H,6-7,9-17H2,1-2H3
• InChIKey: UJFSNSXNBUERCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(3,5-dimethyladamantane-1-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(3,5-dimethyladamantane-1-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 2-[({1-[(3,5-dimethyl-1-adamantyl)carbonyl]piperidin-4-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1614566
• LogD (pH = 7.4): 3.1696334
• Log P: 3.1697388
• 摩尔折射率: 109.3631 cm^3
• 极化性: 43.401012 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.06
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4