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

• ChemBase编号: 822312
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(c2cc(ccc2)C)cc1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C23H26N4O/c1-18-6-4-7-19(16-18)22-10-9-20(17-24-22)23(28)27-14-3-2-8-21(27)11-15-26-13-5-12-25-26/h4-7,9-10,12-13,16-17,21H,2-3,8,11,14-15H2,1H3
• InChIKey: BLYOYEUTHKEGSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.798269
• LogD (pH = 7.4): 3.7997181
• Log P: 3.7997367
• 摩尔折射率: 122.2483 cm^3
• 极化性: 43.56766 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.73
• LOG S: -4.26
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5