2-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrazine

• ChemBase编号: 781832
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(c3nccnc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)c1nccnc1)N1CCCC1
• InChI: InChI=1S/C20H24N4O2/c25-20(24-11-1-2-12-24)16-3-5-17(6-4-16)26-18-7-13-23(14-8-18)19-15-21-9-10-22-19/h3-6,9-10,15,18H,1-2,7-8,11-14H2
• InChIKey: YRQIGSDQZNWEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrazine
• 别名: 2-{4-[4-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5962902
• LogD (pH = 7.4): 1.596402
• Log P: 1.5964035
• 摩尔折射率: 100.8833 cm^3
• 极化性: 37.897476 Å^3
• 极化表面积: 58.56 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: 1.8
• LOG S: -3.31
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4