4-[1-(3,5-dimethylbenzoyl)pyrrolidin-3-yl]-2-(pyridin-3-yl)pyridine

• ChemBase编号: 324083
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: N1(C(=O)c2cc(cc(c2)C)C)CC(c2cc(ncc2)c2cnccc2)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCC(C1)c1ccnc(c1)c1cccnc1
• InChI: InChI=1S/C23H23N3O/c1-16-10-17(2)12-21(11-16)23(27)26-9-6-20(15-26)18-5-8-25-22(13-18)19-4-3-7-24-14-19/h3-5,7-8,10-14,20H,6,9,15H2,1-2H3
• InChIKey: RQCJJYRGWDZEQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,5-dimethylbenzoyl)pyrrolidin-3-yl]-2-(pyridin-3-yl)pyridine
• IUPAC传统名: 4-[1-(3,5-dimethylbenzoyl)pyrrolidin-3-yl]-2-(pyridin-3-yl)pyridine
• 别名: 4-[1-(3,5-dimethylbenzoyl)pyrrolidin-3-yl]-2,3'-bipyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7655733
• LogD (pH = 7.4): 3.7999303
• Log P: 3.8003862
• 摩尔折射率: 107.5702 cm^3
• 极化性: 42.1205 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.38
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3