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

• ChemBase编号: 316954
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(nnn(c1)CC1CN(c2nc3c(cc2C)cccc3)CCC1)C(N)(C)C
• Canonical SMILES: Cc1cc2ccccc2nc1N1CCCC(C1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C21H28N6/c1-15-11-17-8-4-5-9-18(17)23-20(15)26-10-6-7-16(12-26)13-27-14-19(24-25-27)21(2,3)22/h4-5,8-9,11,14,16H,6-7,10,12-13,22H2,1-3H3
• InChIKey: CQLKUESHQHJGHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37788373
• LogD (pH = 7.4): 2.549496
• Log P: 3.9146178
• 摩尔折射率: 120.4216 cm^3
• 极化性: 42.678123 Å^3
• 极化表面积: 72.86 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: 1
• Log P: 2.86
• LOG S: -3.29
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4