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

• ChemBase编号: 446514
• 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(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)NCCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c24-19(20-13-10-17-7-2-1-3-8-17)23-15-5-4-9-18(23)11-16-22-14-6-12-21-22/h1-3,6-8,12,14,18H,4-5,9-11,13,15-16H2,(H,20,24)
• InChIKey: UEUCEDPFDSGSJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.372575
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.519866
• LogD (pH = 7.4): 2.5200007
• Log P: 2.5200026
• 摩尔折射率: 106.8703 cm^3
• 极化性: 36.76083 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: 3.19
• LOG S: -4.3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6