4-(hydroxymethyl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-4-ol

• ChemBase编号: 416688
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(nc(N2CCC(CC2)(O)CO)cnc1)C(=O)N1CCCC1
• Canonical SMILES: OCC1(O)CCN(CC1)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C15H22N4O3/c20-11-15(22)3-7-18(8-4-15)13-10-16-9-12(17-13)14(21)19-5-1-2-6-19/h9-10,20,22H,1-8,11H2
• InChIKey: ATWJQGFQQKEYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.80656
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1182319
• LogD (pH = 7.4): -1.1182313
• Log P: -1.1182312
• 摩尔折射率: 82.4333 cm^3
• 极化性: 30.786114 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.08
• LOG S: -1.82
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 3