5-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}quinoxaline

• ChemBase编号: 621274
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(C(=O)C2CN(Cc3c4nccnc4ccc3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C24H27N3O2/c1-16-12-20(13-17(2)24(16)29-3)23(28)19-7-5-11-27(15-19)14-18-6-4-8-21-22(18)26-10-9-25-21/h4,6,8-10,12-13,19H,5,7,11,14-15H2,1-3H3
• InChIKey: GSTBMCZYAYCRFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}quinoxaline
• IUPAC传统名: 5-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}quinoxaline
• 别名: (4-methoxy-3,5-dimethylphenyl)[1-(5-quinoxalinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.731806
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3446677
• LogD (pH = 7.4): 3.1142037
• Log P: 4.0929036
• 摩尔折射率: 114.5837 cm^3
• 极化性: 45.467384 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.79
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4