N,N-dimethyl-4-[(6-methylquinolin-5-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 647782
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(N1CCN(Cc2c3c(nccc3)ccc2C)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1c(C)ccc2c1cccn2)N(C)C
• InChI: InChI=1S/C18H24N4O/c1-14-6-7-17-15(5-4-8-19-17)16(14)13-21-9-11-22(12-10-21)18(23)20(2)3/h4-8H,9-13H2,1-3H3
• InChIKey: GIEKUIGSDKDMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[(6-methylquinolin-5-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[(6-methylquinolin-5-yl)methyl]piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-[(6-methylquinolin-5-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15835159
• LogD (pH = 7.4): 1.4536113
• Log P: 1.7735392
• 摩尔折射率: 92.3546 cm^3
• 极化性: 36.598114 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.13
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2