dimethyl(3-{2-[1-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 823307
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(c2nc3c(cc2)CCCC3)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1ccc2c(n1)CCCC2)C
• InChI: InChI=1S/C22H33N5/c1-25(2)13-5-14-27-17-12-23-22(27)19-10-15-26(16-11-19)21-9-8-18-6-3-4-7-20(18)24-21/h8-9,12,17,19H,3-7,10-11,13-16H2,1-2H3
• InChIKey: QHTQFOJYVXEOBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-4-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-{2-[1-(5,6,7,8-tetrahydro-2-quinolinyl)-4-piperidinyl]-1H-imidazol-1-yl}-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5851607
• LogD (pH = 7.4): 0.733724
• Log P: 3.3608222
• 摩尔折射率: 112.6745 cm^3
• 极化性: 42.52174 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: 3.04
• LOG S: -3.47
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6