[4-({1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 671754
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nc(N2CC(Cc3ccc(cc3)CO)CC2)cnc1)C(=O)N1CCOCC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)c1cncc(n1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H26N4O3/c26-15-17-3-1-16(2-4-17)11-18-5-6-25(14-18)20-13-22-12-19(23-20)21(27)24-7-9-28-10-8-24/h1-4,12-13,18,26H,5-11,14-15H2
• InChIKey: ZTFXFYNBZYKLBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[6-(morpholin-4-ylcarbonyl)pyrazin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.051071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.287537
• LogD (pH = 7.4): 1.2875378
• Log P: 1.2875378
• 摩尔折射率: 107.5851 cm^3
• 极化性: 40.316902 Å^3
• 极化表面积: 78.79 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: 1
• Log P: 0.43
• LOG S: -2.36
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5