N-methyl-3-(piperidin-3-yl)-N-(quinoxalin-2-ylmethyl)benzamide

• ChemBase编号: 606222
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C(=O)(N(Cc1nc2c(nc1)cccc2)C)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C1CCCNC1)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H24N4O/c1-26(15-19-14-24-20-9-2-3-10-21(20)25-19)22(27)17-7-4-6-16(12-17)18-8-5-11-23-13-18/h2-4,6-7,9-10,12,14,18,23H,5,8,11,13,15H2,1H3
• InChIKey: LKDHHKMEQRZVGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(piperidin-3-yl)-N-(quinoxalin-2-ylmethyl)benzamide
• IUPAC传统名: N-methyl-3-(piperidin-3-yl)-N-(quinoxalin-2-ylmethyl)benzamide
• 别名: N-methyl-3-piperidin-3-yl-N-(quinoxalin-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63005173
• LogD (pH = 7.4): 0.11340087
• Log P: 2.5860345
• 摩尔折射率: 105.7566 cm^3
• 极化性: 42.12141 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.21
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4