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

• ChemBase编号: 817435
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(c(c(ncc1CO)C)O)CN1CC(c2cc(c3cc(O)ccc3)ncc2)CC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCC(C1)c1ccnc(c1)c1cccc(c1)O)O)C
• InChI: InChI=1S/C23H25N3O3/c1-15-23(29)21(19(14-27)11-25-15)13-26-8-6-18(12-26)16-5-7-24-22(10-16)17-3-2-4-20(28)9-17/h2-5,7,9-11,18,27-29H,6,8,12-14H2,1H3
• InChIKey: ZQJCJBDNBCGVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-4-({3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-2-methylpyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-4-({3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-2-methylpyridin-3-ol
• 别名: 5-(hydroxymethyl)-4-({3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.5300646
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.70828253
• LogD (pH = 7.4): 0.8979841
• Log P: 1.1427234
• 摩尔折射率: 112.5279 cm^3
• 极化性: 44.43583 Å^3
• 极化表面积: 89.71 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: 6
• 质子供体: 3
• Log P: 2.39
• LOG S: -2.51
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 5