2-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-3-carbonyl}pyridine

• ChemBase编号: 634583
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H22N4O/c26-21(19-10-4-5-11-22-19)17-9-6-12-25(14-17)15-18-13-23-24-20(18)16-7-2-1-3-8-16/h1-5,7-8,10-11,13,17H,6,9,12,14-15H2,(H,23,24)
• InChIKey: MWGAPCJLOGUGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 2-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-3-carbonyl}pyridine
• 别名: {1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 14.424843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87308925
• LogD (pH = 7.4): 2.64327
• Log P: 3.4033372
• 摩尔折射率: 102.5684 cm^3
• 极化性: 40.561844 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5