3-{3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 410738
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CCCC)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CCCCc1nnn(c1)CC1CCCN(C1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H29N5O2/c1-4-5-8-17-13-25(23-22-17)12-16-7-6-9-24(11-16)20(27)18-10-14(2)15(3)21-19(18)26/h10,13,16H,4-9,11-12H2,1-3H3,(H,21,26)
• InChIKey: QHVAKWSEXYNEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3-[(4-butyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-({3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-5,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.002624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7700093
• LogD (pH = 7.4): 1.7699199
• Log P: 1.770016
• 摩尔折射率: 117.7573 cm^3
• 极化性: 39.820503 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.89
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6