2,6-dimethoxy-3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 358909
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C(=O)(c1c(nc(cc1)OC)OC)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H24N4O3/c1-24-16-8-7-15(17(20-16)25-2)18(23)22-12-4-3-6-14(22)9-13-21-11-5-10-19-21/h5,7-8,10-11,14H,3-4,6,9,12-13H2,1-2H3
• InChIKey: MVHFWYOHCMCKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2,6-dimethoxy-3-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 2,6-dimethoxy-3-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.126673
• LogD (pH = 7.4): 2.1268106
• Log P: 2.1268122
• 摩尔折射率: 105.9963 cm^3
• 极化性: 35.902573 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.86
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6