4-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 540795
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)C(C)(C)C)CC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C22H27N5O2/c1-14-5-6-18-16(11-14)17(12-20(28)23-18)21(29)26-9-7-15(8-10-26)27-13-19(24-25-27)22(2,3)4/h5-6,11-13,15H,7-10H2,1-4H3,(H,23,28)
• InChIKey: DYOZGKXPOZIOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-6-methyl-1H-quinolin-2-one
• 别名: 4-{[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.6293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0298297
• LogD (pH = 7.4): 3.0298336
• Log P: 3.0298338
• 摩尔折射率: 125.0105 cm^3
• 极化性: 42.257782 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 1.2
• LOG S: -3.1
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3