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

• ChemBase编号: 708636
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(c(nnc1C1CCN(c2c3c(nc(c2)C)cccc3)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)c1cc(C)nc2c1cccc2)C
• InChI: InChI=1S/C21H28N6/c1-15-13-19(17-7-5-6-8-18(17)22-15)27-11-9-16(10-12-27)21-24-23-20(26(21)4)14-25(2)3/h5-8,13,16H,9-12,14H2,1-4H3
• InChIKey: CZEWSJGHQLAACZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9689017
• LogD (pH = 7.4): 0.66828835
• Log P: 1.922399
• 摩尔折射率: 111.1737 cm^3
• 极化性: 42.601395 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.98
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4