1-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one

• ChemBase编号: 385829
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc2ccccc2nc1C)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-17-22(25-21-12-6-5-11-20(21)24-17)16-26-13-7-10-19(15-26)23(27)14-18-8-3-2-4-9-18/h2-6,8-9,11-12,19H,7,10,13-16H2,1H3
• InChIKey: SFQZMNMBCLCAEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-yl}-2-phenylethanone
• 别名: 1-{1-[(3-methyl-2-quinoxalinyl)methyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.401713
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.017931
• LogD (pH = 7.4): 3.5784307
• Log P: 3.8463006
• 摩尔折射率: 106.5633 cm^3
• 极化性: 43.07902 Å^3
• 极化表面积: 46.09 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.51
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5