1-{3-[(3,5-dimethyladamantan-1-yl)formamido]propyl}piperidine-4-carboxamide

• ChemBase编号: 489457
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: C12(C(=O)NCCCN3CCC(C(=O)N)CC3)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: NC(=O)C1CCN(CC1)CCCNC(=O)C12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C22H37N3O2/c1-20-10-16-11-21(2,13-20)15-22(12-16,14-20)19(27)24-6-3-7-25-8-4-17(5-9-25)18(23)26/h16-17H,3-15H2,1-2H3,(H2,23,26)(H,24,27)
• InChIKey: FRSUOJUVTQTRSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,5-dimethyladamantan-1-yl)formamido]propyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{3-[(3,5-dimethyladamantan-1-yl)formamido]propyl}piperidine-4-carboxamide
• 别名: 1-(3-{[(3,5-dimethyl-1-adamantyl)carbonyl]amino}propyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.900214
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.42306
• LogD (pH = 7.4): 0.20147015
• Log P: 1.7413763
• 摩尔折射率: 107.146 cm^3
• 极化性: 42.276676 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.76
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6