2,5-dimethyl-3-{4-[3-(piperidin-3-yl)benzoyl]piperazin-1-yl}pyrazine

• ChemBase编号: 357057
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(N2CCN(C(=O)c3cc(C4CNCCC4)ccc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1cccc(c1)C1CCCNC1)C
• InChI: InChI=1S/C22H29N5O/c1-16-14-24-17(2)21(25-16)26-9-11-27(12-10-26)22(28)19-6-3-5-18(13-19)20-7-4-8-23-15-20/h3,5-6,13-14,20,23H,4,7-12,15H2,1-2H3
• InChIKey: FSWYDCBJYGVJCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[3-(piperidin-3-yl)benzoyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[3-(piperidin-3-yl)benzoyl]piperazin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-[4-(3-piperidin-3-ylbenzoyl)piperazin-1-yl]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6022737
• LogD (pH = 7.4): -0.85830927
• Log P: 1.6143497
• 摩尔折射率: 112.0051 cm^3
• 极化性: 42.194016 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.16
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3