3-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-2-methyl-1,8-naphthyridine

• ChemBase编号: 359567
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)C(C)(C)C)CC2)c(nc2c(c1)cccn2)C
• Canonical SMILES: O=C(c1cc2cccnc2nc1C)N1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C21H26N6O/c1-14-17(12-15-6-5-9-22-19(15)23-14)20(28)26-10-7-16(8-11-26)27-13-18(24-25-27)21(2,3)4/h5-6,9,12-13,16H,7-8,10-11H2,1-4H3
• InChIKey: JIUSJWVQQJCGRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-2-methyl-1,8-naphthyridine
• IUPAC传统名: 3-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-2-methyl-1,8-naphthyridine
• 别名: 3-{[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}-2-methyl-1,8-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4553616
• LogD (pH = 7.4): 2.4553683
• Log P: 2.4553685
• 摩尔折射率: 119.9338 cm^3
• 极化性: 41.26763 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.99
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3