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

• ChemBase编号: 763306
• 分子式: C19H30N8O
• 平均质量: 386.4945
• 单一同位素质量: 386.25425762
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H30N8O/c28-19(18-16-27(23-22-18)15-14-24-12-6-20-7-13-24)25-9-2-17(3-10-25)4-11-26-8-1-5-21-26/h1,5,8,16-17,20H,2-4,6-7,9-15H2
• InChIKey: IDUGHUVKPKXPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[2-(4-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)ethyl]piperazine
• 别名: 1-{2-[4-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-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): -2.8949862
• LogD (pH = 7.4): -1.5724401
• Log P: 0.25174716
• 摩尔折射率: 130.5131 cm^3
• 极化性: 40.906216 Å^3
• 极化表面积: 84.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.35
• LOG S: -2.17
• 极化表面积: 84.11 Å^2
• 可自由旋转的化学键: 7