3-({3-[2-(pyridin-3-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)phenol

• ChemBase编号: 708375
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: N1(CC(c2cc(ncc2)c2cnccc2)CC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(C1)c1ccnc(c1)c1cccnc1
• InChI: InChI=1S/C21H21N3O/c25-20-5-1-3-16(11-20)14-24-10-7-19(15-24)17-6-9-23-21(12-17)18-4-2-8-22-13-18/h1-6,8-9,11-13,19,25H,7,10,14-15H2
• InChIKey: JXBQZHNHOHOBJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14696097
• LogD (pH = 7.4): 1.4499389
• Log P: 2.622115
• 摩尔折射率: 99.1396 cm^3
• 极化性: 39.672966 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -1.69
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4