2-[2-(1H-imidazol-1-yl)ethyl]-N-(naphthalen-1-yl)piperidine-1-carboxamide

• ChemBase编号: 642700
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)Nc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)Nc1cccc2c1cccc2
• InChI: InChI=1S/C21H24N4O/c26-21(23-20-10-5-7-17-6-1-2-9-19(17)20)25-13-4-3-8-18(25)11-14-24-15-12-22-16-24/h1-2,5-7,9-10,12,15-16,18H,3-4,8,11,13-14H2,(H,23,26)
• InChIKey: OTGGQDLEVMTVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-N-(naphthalen-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-N-(naphthalen-1-yl)piperidine-1-carboxamide
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-N-1-naphthyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.714204
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6584322
• LogD (pH = 7.4): 3.1226025
• Log P: 3.1912594
• 摩尔折射率: 104.4594 cm^3
• 极化性: 40.601963 Å^3
• 极化表面积: 50.16 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: 2.97
• LOG S: -4.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4