(3-{2-[1-(7,8-dimethylquinolin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 852909
• 分子式: C24H33N5
• 平均质量: 391.55232
• 单一同位素质量: 391.27359608
• SMILES: c1(C2CN(c3c4c(c(c(cc4)C)C)ncc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1ccnc2c1ccc(c2C)C)C
• InChI: InChI=1S/C24H33N5/c1-18-8-9-21-22(10-11-25-23(21)19(18)2)29-14-5-7-20(17-29)24-26-12-16-28(24)15-6-13-27(3)4/h8-12,16,20H,5-7,13-15,17H2,1-4H3
• InChIKey: PSOJKDUUINJCNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(7,8-dimethylquinolin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(7,8-dimethylquinolin-4-yl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(7,8-dimethylquinolin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6770761
• LogD (pH = 7.4): 0.7380485
• Log P: 3.9982717
• 摩尔折射率: 121.3092 cm^3
• 极化性: 47.122025 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: 3.6
• LOG S: -4.12
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6