5-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 749787
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c[nH]c(=O)cc2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1ccc(=O)[nH]c1)CN1CCCCC1
• InChI: InChI=1S/C20H28N6O2/c1-24-17(14-25-9-3-2-4-10-25)22-23-19(24)15-7-11-26(12-8-15)20(28)16-5-6-18(27)21-13-16/h5-6,13,15H,2-4,7-12,14H2,1H3,(H,21,27)
• InChIKey: KQNPOLOBMFUZBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-({4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.587251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9168743
• LogD (pH = 7.4): -0.62428343
• Log P: -0.50522405
• 摩尔折射率: 109.9764 cm^3
• 极化性: 40.624786 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -3.05
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4