6-ethyl-2-methyl-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 773441
• 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)ccc(c2)CC)N1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C21H25N5O/c1-4-15-7-8-19-17(11-15)18(10-14(2)23-19)21(27)26-9-5-6-16(12-26)20-24-22-13-25(20)3/h7-8,10-11,13,16H,4-6,9,12H2,1-3H3
• InChIKey: FNOPBJIUJUOQQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• 别名: 6-ethyl-2-methyl-4-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}quinoline

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.206541
• LogD (pH = 7.4): 2.2116168
• Log P: 2.2116818
• 摩尔折射率: 107.2354 cm^3
• 极化性: 40.9162 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.29
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3