1-[4-(piperidine-1-carbonyl)pyridin-2-yl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 351920
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: C(=O)(N1CCCCC1)c1cc(N2CCN(CCn3ncnc3)CC2)ncc1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCN(CC1)CCn1ncnc1)N1CCCCC1
• InChI: InChI=1S/C19H27N7O/c27-19(25-6-2-1-3-7-25)17-4-5-21-18(14-17)24-11-8-23(9-12-24)10-13-26-16-20-15-22-26/h4-5,14-16H,1-3,6-13H2
• InChIKey: JZYYRESDAYNGIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(piperidine-1-carbonyl)pyridin-2-yl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[4-(piperidine-1-carbonyl)pyridin-2-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[4-(1-piperidinylcarbonyl)-2-pyridinyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6732162
• LogD (pH = 7.4): 0.798046
• Log P: 0.9966142
• 摩尔折射率: 117.8736 cm^3
• 极化性: 39.18632 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.92
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5