2-[2-(piperidin-1-ylmethyl)phenoxy]-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 756836
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CCCC2)nc(Oc2c(CN3CCCCC3)cccc2)cnc1
• Canonical SMILES: O=C(c1cncc(n1)Oc1ccccc1CN1CCCCC1)N1CCCC1
• InChI: InChI=1S/C21H26N4O2/c26-21(25-12-6-7-13-25)18-14-22-15-20(23-18)27-19-9-3-2-8-17(19)16-24-10-4-1-5-11-24/h2-3,8-9,14-15H,1,4-7,10-13,16H2
• InChIKey: ZUSACDJMOQNCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(piperidin-1-ylmethyl)phenoxy]-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-[2-(piperidin-1-ylmethyl)phenoxy]-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-[2-(piperidin-1-ylmethyl)phenoxy]-6-(pyrrolidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14648716
• LogD (pH = 7.4): 1.6274596
• Log P: 2.5140488
• 摩尔折射率: 105.024 cm^3
• 极化性: 40.189037 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.53
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5