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

• ChemBase编号: 722337
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2cc(=O)n(cc2)CC)CCC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H24N4O2/c1-3-24-11-9-15(12-18(24)26)21(27)25-10-5-7-16(13-25)20-22-17-8-4-6-14(2)19(17)23-20/h4,6,8-9,11-12,16H,3,5,7,10,13H2,1-2H3,(H,22,23)
• InChIKey: ARFIZGDXFMLHNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6794326
• LogD (pH = 7.4): 2.0143576
• Log P: 2.0211632
• 摩尔折射率: 105.34 cm^3
• 极化性: 40.82511 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.7
• LOG S: -3.31
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3