5-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 603068
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N5O2/c1-13-16(10-15(11-22)20(27)23-13)21(28)26-8-4-5-14(12-26)9-19-24-17-6-2-3-7-18(17)25-19/h2-3,6-7,10,14H,4-5,8-9,12H2,1H3,(H,23,27)(H,24,25)
• InChIKey: YDEGUBLOLRQKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]carbonyl}-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.8890367
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8008693
• LogD (pH = 7.4): 0.54995966
• Log P: 0.9135928
• 摩尔折射率: 106.1783 cm^3
• 极化性: 40.742447 Å^3
• 极化表面积: 101.88 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: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.94
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 3