dimethyl(3-{2-[1-(4-methylquinolin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 750882
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c1(nc2c(c(c1)C)cccc2)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1cc(C)c2c(n1)cccc2)C
• InChI: InChI=1S/C23H31N5/c1-18-17-22(25-21-8-5-4-7-20(18)21)27-14-9-19(10-15-27)23-24-11-16-28(23)13-6-12-26(2)3/h4-5,7-8,11,16-17,19H,6,9-10,12-15H2,1-3H3
• InChIKey: FDWAPVHYCJYBOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.519084
• LogD (pH = 7.4): 1.4803874
• Log P: 3.9234004
• 摩尔折射率: 116.7355 cm^3
• 极化性: 45.357025 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.68
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6