2-({3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-6-methylpyridin-3-ol

• ChemBase编号: 412912
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(nc(ccc1O)C)CN1CC(c2cc(c3cc(O)ccc3)ncc2)CC1
• Canonical SMILES: Oc1cccc(c1)c1nccc(c1)C1CCN(C1)Cc1nc(C)ccc1O
• InChI: InChI=1S/C22H23N3O2/c1-15-5-6-22(27)21(24-15)14-25-10-8-18(13-25)16-7-9-23-20(12-16)17-3-2-4-19(26)11-17/h2-7,9,11-12,18,26-27H,8,10,13-14H2,1H3
• InChIKey: GZLDANFKPVOXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-6-methylpyridin-3-ol
• IUPAC传统名: 2-({3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-6-methylpyridin-3-ol
• 别名: 2-({3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.286197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.065338485
• LogD (pH = 7.4): 1.6153442
• Log P: 2.068444
• 摩尔折射率: 105.1898 cm^3
• 极化性: 42.001434 Å^3
• 极化表面积: 69.48 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: 2
• Log P: 3.53
• LOG S: -3.26
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4