N-(5-methylpyridin-3-yl)-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 483993
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(C(c2ncccc2)CCC1)Cc1cc(C(=O)Nc2cc(cnc2)C)ccc1
• Canonical SMILES: Cc1cncc(c1)NC(=O)c1cccc(c1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C23H24N4O/c1-17-12-20(15-24-14-17)26-23(28)19-7-4-6-18(13-19)16-27-11-5-9-22(27)21-8-2-3-10-25-21/h2-4,6-8,10,12-15,22H,5,9,11,16H2,1H3,(H,26,28)
• InChIKey: GLKOFFHADXJLRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methylpyridin-3-yl)-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(5-methylpyridin-3-yl)-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzamide
• 别名: N-(5-methylpyridin-3-yl)-3-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.882325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8431278
• LogD (pH = 7.4): 3.3372214
• Log P: 3.5083027
• 摩尔折射率: 112.2383 cm^3
• 极化性: 42.511265 Å^3
• 极化表面积: 58.12 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: 2.03
• LOG S: -2.35
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5