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

• ChemBase编号: 319843
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c1(C2CN(c3c4c(nc(c3)C)cccc4)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1cc(C)nc2c1cccc2)C
• InChI: InChI=1S/C23H31N5/c1-18-16-22(20-9-4-5-10-21(20)25-18)28-13-6-8-19(17-28)23-24-11-15-27(23)14-7-12-26(2)3/h4-5,9-11,15-16,19H,6-8,12-14,17H2,1-3H3
• InChIKey: PFVLLNGNFTYGHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(2-methylquinolin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(2-methylquinolin-4-yl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-{2-[1-(2-methylquinolin-4-yl)piperidin-3-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): -3.0311012
• LogD (pH = 7.4): -0.44231483
• Log P: 3.1027992
• 摩尔折射率: 115.8183 cm^3
• 极化性: 45.355873 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: 3.14
• LOG S: -3.63
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6