1-(2-{4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

• ChemBase编号: 695091
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)nnn(c1)CCN1CCNCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C19H27N7O/c27-19(26-9-2-1-5-18(26)16-4-3-6-21-14-16)17-15-25(23-22-17)13-12-24-10-7-20-8-11-24/h3-4,6,14-15,18,20H,1-2,5,7-13H2
• InChIKey: MIWHGCIAERCJDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine
• IUPAC传统名: 1-(2-{4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}ethyl)piperazine
• 别名: 1-(2-{4-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6114225
• LogD (pH = 7.4): -1.2213906
• Log P: 0.6037228
• 摩尔折射率: 114.8606 cm^3
• 极化性: 39.577576 Å^3
• 极化表面积: 79.18 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: 6
• 质子供体: 1
• Log P: -1.18
• LOG S: -0.9
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5