(2-{2-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 349254
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1c(N2CCC(c3n(ccn3)CCN(C)C)CC2)ccc2c1c(OC)ccc2
• Canonical SMILES: COc1cccc2c1nc(cc2)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C22H29N5O/c1-25(2)15-16-27-14-11-23-22(27)18-9-12-26(13-10-18)20-8-7-17-5-4-6-19(28-3)21(17)24-20/h4-8,11,14,18H,9-10,12-13,15-16H2,1-3H3
• InChIKey: LQZALESCYPQAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.9
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.60383415
• LogD (pH = 7.4): 1.5888479
• Log P: 3.192348
• 摩尔折射率: 113.2921 cm^3
• 极化性: 44.24236 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5