3-[2-(piperidin-2-yl)ethyl]-5-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]phenol

• ChemBase编号: 531770
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2CCCC2)nc(c2cc(cc(c2)CCC2NCCCC2)O)cnc1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N4O2/c27-19-12-16(6-7-18-5-1-2-8-24-18)11-17(13-19)20-14-23-15-21(25-20)22(28)26-9-3-4-10-26/h11-15,18,24,27H,1-10H2
• InChIKey: JPSNQCPVYPKTCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(piperidin-2-yl)ethyl]-5-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]phenol
• IUPAC传统名: 3-[2-(piperidin-2-yl)ethyl]-5-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]phenol
• 别名: 3-(2-piperidin-2-ylethyl)-5-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]phenol

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.01
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.6670901
• LogD (pH = 7.4): -0.08210097
• Log P: 1.701499
• 摩尔折射率: 108.9463 cm^3
• 极化性: 43.186073 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.542918
• 质子受体: 5