[5-({3-[2-(pyridin-3-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 545431
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(CC(c2cc(ncc2)c2cnccc2)CC1)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCC(C1)c1ccnc(c1)c1cccnc1
• InChI: InChI=1S/C20H21N3O2/c24-14-19-4-3-18(25-19)13-23-9-6-17(12-23)15-5-8-22-20(10-15)16-2-1-7-21-11-16/h1-5,7-8,10-11,17,24H,6,9,12-14H2
• InChIKey: BVGINXMKLLVAFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({3-[2-(pyridin-3-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({3-[2-(pyridin-3-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)furan-2-yl]methanol
• 别名: (5-{[3-(2,3'-bipyridin-4-yl)pyrrolidin-1-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5495691
• LogD (pH = 7.4): 0.12460089
• Log P: 1.6298457
• 摩尔折射率: 96.243 cm^3
• 极化性: 38.333633 Å^3
• 极化表面积: 62.39 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: 0.65
• LOG S: -1.19
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5