2-methyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrazine

• ChemBase编号: 332029
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: C(=O)(c1ncc(nc1)C)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O/c1-15-13-22-19(14-21-15)20(25)24-10-8-23(9-11-24)18-7-6-16-4-2-3-5-17(16)12-18/h2-5,13-14,18H,6-12H2,1H3
• InChIKey: QMRPKAORQBKQOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17360768
• LogD (pH = 7.4): 1.4373354
• Log P: 1.7575921
• 摩尔折射率: 97.834 cm^3
• 极化性: 37.380917 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.21
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2