6-methyl-3-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 662824
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccncc3)CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H23N5O2/c1-15-4-5-18(20(27)24-15)21(28)26-11-2-3-17(14-26)19-23-10-12-25(19)13-16-6-8-22-9-7-16/h4-10,12,17H,2-3,11,13-14H2,1H3,(H,24,27)
• InChIKey: GZZPQDWLTILOJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-3-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 6-methyl-3-({3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.75144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30839124
• LogD (pH = 7.4): 0.57541627
• Log P: 0.60726833
• 摩尔折射率: 107.9444 cm^3
• 极化性: 40.17878 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -1.61
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4