N-[2-(4-fluorophenyl)-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 387439
• 分子式: C26H29FN4O3
• 平均质量: 464.5318632
• 单一同位素质量: 464.22236903
• SMILES: C(=O)(N1CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1)c1cc2nccnc2cc1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)c1ccc2c(c1)nccn2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C26H29FN4O3/c1-30(25(32)17-34-2)24(15-18-3-6-21(27)7-4-18)19-9-13-31(14-10-19)26(33)20-5-8-22-23(16-20)29-12-11-28-22/h3-8,11-12,16,19,24H,9-10,13-15,17H2,1-2H3
• InChIKey: MDVDKBFYEDJNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
• 别名: N-{2-(4-fluorophenyl)-1-[1-(6-quinoxalinylcarbonyl)-4-piperidinyl]ethyl}-2-methoxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.831573
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3528364
• LogD (pH = 7.4): 2.3528535
• Log P: 2.3528538
• 摩尔折射率: 126.5701 cm^3
• 极化性: 49.567997 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.32
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6