2-(1-{[1-(6-methylquinoline-4-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase编号: 630590
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2c3c(ncc2)ccc(c3)C)CCC1)C(N)(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)C(=O)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C22H28N6O/c1-15-6-7-19-18(11-15)17(8-9-24-19)21(29)27-10-4-5-16(12-27)13-28-14-20(25-26-28)22(2,3)23/h6-9,11,14,16H,4-5,10,12-13,23H2,1-3H3
• InChIKey: BGZLVUFZXVFLKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(6-methylquinoline-4-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{[1-(6-methylquinoline-4-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-[1-({1-[(6-methylquinolin-4-yl)carbonyl]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): -0.31075168
• LogD (pH = 7.4): 1.1688074
• Log P: 2.510109
• 摩尔折射率: 124.5513 cm^3
• 极化性: 44.439926 Å^3
• 极化表面积: 89.93 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.34
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4