dimethyl({4-methyl-5-[1-(4-methylquinolin-2-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 318895
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2nc3c(c(c2)C)cccc3)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1cc(C)c2c(n1)cccc2)C
• InChI: InChI=1S/C21H28N6/c1-15-12-19(22-18-10-6-5-9-17(15)18)27-11-7-8-16(13-27)21-24-23-20(26(21)4)14-25(2)3/h5-6,9-10,12,16H,7-8,11,13-14H2,1-4H3
• InChIKey: FDRQXGXJDHUMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(4-methylquinolin-2-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(4-methylquinolin-2-yl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(4-methylquinolin-2-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.08
• 极化表面积: 50.08 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8937874
• LogD (pH = 7.4): 2.9324663
• Log P: 3.0548153
• 摩尔折射率: 111.7829 cm^3
• 极化性: 42.60179 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4