2,7,8-trimethyl-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 683397
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C(=O)(c1c2c(nc(c1)C)c(c(cc2)C)C)N1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: Cc1cc(C(=O)N2CCCC(C2)c2nncn2C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C21H25N5O/c1-13-7-8-17-18(10-14(2)23-19(17)15(13)3)21(27)26-9-5-6-16(11-26)20-24-22-12-25(20)4/h7-8,10,12,16H,5-6,9,11H2,1-4H3
• InChIKey: KRNZCOFJZUGITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7,8-trimethyl-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2,7,8-trimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• 别名: 2,7,8-trimethyl-4-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.271136
• LogD (pH = 7.4): 2.280415
• Log P: 2.2805345
• 摩尔折射率: 107.6756 cm^3
• 极化性: 40.838795 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.23
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2