N-(2-chloro-6-methylphenyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 568065
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C18H23ClN4O/c1-14-6-4-8-16(19)17(14)21-18(24)23-12-3-2-7-15(23)9-13-22-11-5-10-20-22/h4-6,8,10-11,15H,2-3,7,9,12-13H2,1H3,(H,21,24)
• InChIKey: AJJGWTCBAKJJFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-6-methylphenyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-6-methylphenyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(2-chloro-6-methylphenyl)-2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.138562
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6417665
• LogD (pH = 7.4): 3.6418934
• Log P: 3.6419027
• 摩尔折射率: 108.9071 cm^3
• 极化性: 36.717415 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: 3.08
• LOG S: -4.36
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4