4-(5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine

• ChemBase编号: 765848
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C23H26N4O/c1-17-5-2-3-7-19(17)9-8-18-6-4-14-27(16-18)23(28)22-15-21(25-26-22)20-10-12-24-13-11-20/h2-3,5,7,10-13,15,18H,4,6,8-9,14,16H2,1H3,(H,25,26)
• InChIKey: QTRFHXGXSTULDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine
• IUPAC传统名: 4-(5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine
• 别名: 4-[5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]pyridine

理论计算性质

JChem

• Acid pKa: 9.309929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0535603
• LogD (pH = 7.4): 4.0572343
• Log P: 4.062528
• 摩尔折射率: 112.0538 cm^3
• 极化性: 43.499226 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5