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

• ChemBase编号: 534169
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(c2cnccc2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)c1cccnc1
• InChI: InChI=1S/C21H23N5O/c27-21(18-7-8-20(23-16-18)17-5-3-10-22-15-17)26-13-2-1-6-19(26)9-14-25-12-4-11-24-25/h3-5,7-8,10-12,15-16,19H,1-2,6,9,13-14H2
• InChIKey: WKESKYAWCMPPRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0454023
• LogD (pH = 7.4): 2.068341
• Log P: 2.0686429
• 摩尔折射率: 115.0502 cm^3
• 极化性: 40.889347 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.97
• LOG S: -2.66
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5