4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-1-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 499455
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-2-24-11-9-16(13-20(24)26)21(27)25-10-5-6-15(14-25)12-19-22-17-7-3-4-8-18(17)23-19/h3-4,7-9,11,13,15H,2,5-6,10,12,14H2,1H3,(H,22,23)
• InChIKey: VPGSDODVAVOVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-1-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-1-ethylpyridin-2-one
• 别名: 4-{[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]carbonyl}-1-ethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3832737
• LogD (pH = 7.4): 1.614356
• Log P: 1.6183896
• 摩尔折射率: 104.9509 cm^3
• 极化性: 40.903793 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.1
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4