5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrazin-2-ol

• ChemBase编号: 741357
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(c1ncc(nc1)O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O2/c24-18-13-20-17(12-21-18)19(25)23-9-7-22(8-10-23)16-6-5-14-3-1-2-4-15(14)11-16/h1-4,12-13,16H,5-11H2,(H,21,24)
• InChIKey: RKXNZTYFIJHNCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrazin-2-ol
• 别名: 5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.696526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.008423598
• LogD (pH = 7.4): 1.5978667
• Log P: 1.917114
• 摩尔折射率: 95.5369 cm^3
• 极化性: 36.231705 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.53
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2