N-[2-(2-fluorophenyl)-1-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 419254
• 分子式: C29H31FN4O2
• 平均质量: 486.5804432
• 单一同位素质量: 486.24310447
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(Cc3c4nccnc4ccc3)CC2)C)c(occ1)C
• Canonical SMILES: Fc1ccccc1CC(N(C(=O)c1ccoc1C)C)C1CCN(CC1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C29H31FN4O2/c1-20-24(12-17-36-20)29(35)33(2)27(18-22-6-3-4-8-25(22)30)21-10-15-34(16-11-21)19-23-7-5-9-26-28(23)32-14-13-31-26/h3-9,12-14,17,21,27H,10-11,15-16,18-19H2,1-2H3
• InChIKey: KCEMGULIHRKBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(5-quinoxalinylmethyl)-4-piperidinyl]ethyl}-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3032295
• LogD (pH = 7.4): 2.992243
• Log P: 4.364361
• 摩尔折射率: 138.1212 cm^3
• 极化性: 53.72696 Å^3
• 极化表面积: 62.47 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: 3.9
• LOG S: -4.38
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7