2-methyl-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 604208
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C17H22N4O/c1-14-4-2-5-16(19-14)17(22)20-11-6-15(7-12-20)8-13-21-10-3-9-18-21/h2-5,9-10,15H,6-8,11-13H2,1H3
• InChIKey: DJPZALXTBBUAQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methyl-6-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 2-methyl-6-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6355203
• LogD (pH = 7.4): 1.6357417
• Log P: 1.6357446
• 摩尔折射率: 96.9128 cm^3
• 极化性: 32.518356 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -4.04
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4