2-{4-[4-(piperidin-1-ylmethyl)benzoyl]piperazin-1-yl}pyrazine

• ChemBase编号: 564902
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C(=O)(N1CCN(c2nccnc2)CC1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C21H27N5O/c27-21(26-14-12-25(13-15-26)20-16-22-8-9-23-20)19-6-4-18(5-7-19)17-24-10-2-1-3-11-24/h4-9,16H,1-3,10-15,17H2
• InChIKey: DITDRWMBXJLPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(piperidin-1-ylmethyl)benzoyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[4-(piperidin-1-ylmethyl)benzoyl]piperazin-1-yl}pyrazine
• 别名: 2-{4-[4-(1-piperidinylmethyl)benzoyl]-1-piperazinyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2116864
• LogD (pH = 7.4): 0.406971
• Log P: 1.9603536
• 摩尔折射率: 108.1628 cm^3
• 极化性: 40.58037 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.44
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4