N-(adamantan-1-yl)-3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 652570
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(C2CN(C(=O)NC34CC5CC(C4)CC(C3)C5)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H32N4O/c1-2-24-7-5-22-19(24)18-4-3-6-25(14-18)20(26)23-21-11-15-8-16(12-21)10-17(9-15)13-21/h5,7,15-18H,2-4,6,8-14H2,1H3,(H,23,26)
• InChIKey: NNFRUGNQTPTHKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
• 别名: N-1-adamantyl-3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.201742
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7404753
• LogD (pH = 7.4): 2.3802385
• Log P: 2.4092891
• 摩尔折射率: 102.1325 cm^3
• 极化性: 39.638157 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.7
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3