1-{3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 414862
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N1(C(=O)CCc2cnccc2)CC(c2cc(c3cc(O)ccc3)ncc2)CC1
• Canonical SMILES: Oc1cccc(c1)c1nccc(c1)C1CCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C23H23N3O2/c27-21-5-1-4-19(13-21)22-14-18(8-11-25-22)20-9-12-26(16-20)23(28)7-6-17-3-2-10-24-15-17/h1-5,8,10-11,13-15,20,27H,6-7,9,12,16H2
• InChIKey: OTDYYLABLGJPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3-hydroxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 3-{4-[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]pyridin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.625743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7785542
• LogD (pH = 7.4): 2.8905158
• Log P: 2.894712
• 摩尔折射率: 108.1211 cm^3
• 极化性: 43.069687 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.5
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5