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

• ChemBase编号: 863348
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)NCCc2ccccc2)C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)NCCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c24-19(21-11-9-17-6-2-1-3-7-17)23-13-5-4-8-18(23)10-14-22-15-12-20-16-22/h1-3,6-7,12,15-16,18H,4-5,8-11,13-14H2,(H,21,24)
• InChIKey: ZSMKLYBNVSTUIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.420072
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.664521
• LogD (pH = 7.4): 2.1286936
• Log P: 2.1973486
• 摩尔折射率: 95.8184 cm^3
• 极化性: 36.766766 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.99
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6