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

• ChemBase编号: 534194
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N2CCNCC2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C20H28N6O/c27-20(17-5-6-19(22-16-17)24-14-9-21-10-15-24)26-12-2-1-4-18(26)7-13-25-11-3-8-23-25/h3,5-6,8,11,16,18,21H,1-2,4,7,9-10,12-15H2
• InChIKey: BBXROCMDFGIGLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5347534
• LogD (pH = 7.4): 0.04156189
• Log P: 1.4198127
• 摩尔折射率: 117.9404 cm^3
• 极化性: 40.133327 Å^3
• 极化表面积: 66.29 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: 0.25
• LOG S: -3.41
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5