5-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)pyrazin-2-ol

• ChemBase编号: 664164
• 分子式: C21H24F2N4O2
• 平均质量: 402.4376664
• 单一同位素质量: 402.18673247
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N4O2/c22-17-3-1-2-16(20(17)23)12-26-7-4-14(5-8-26)15-6-9-27(13-15)21(29)18-10-25-19(28)11-24-18/h1-3,10-11,14-15H,4-9,12-13H2,(H,25,28)
• InChIKey: TYOAGZZGMPURQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)pyrazin-2-ol
• IUPAC传统名: 5-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)pyrazin-2-ol
• 别名: 5-({3-[1-(2,3-difluorobenzyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.70046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07392427
• LogD (pH = 7.4): 1.7809718
• Log P: 2.1680973
• 摩尔折射率: 105.2709 cm^3
• 极化性: 39.470398 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.54
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4