2,8-dimethyl-3-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 679683
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N2CCC(Cc3n(cnn3)C)CC2)c(nc2c(c1)cccc2C)C
• Canonical SMILES: O=C(c1cc2cccc(c2nc1C)C)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C21H25N5O/c1-14-5-4-6-17-12-18(15(2)23-20(14)17)21(27)26-9-7-16(8-10-26)11-19-24-22-13-25(19)3/h4-6,12-13,16H,7-11H2,1-3H3
• InChIKey: UICAKUDUCDDVOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7871063
• LogD (pH = 7.4): 1.7996453
• Log P: 1.7998072
• 摩尔折射率: 107.3635 cm^3
• 极化性: 40.83921 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.42
• LOG S: -3.06
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3