N-[2-(2-fluorophenyl)-1-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 424376
• 分子式: C28H29FN4OS
• 平均质量: 488.6194632
• 单一同位素质量: 488.20461079
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(Cc2cc3nccnc3cc2)CC1)C)c1sccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)nccn2)Cc1ccccc1F)C)c1cccs1
• InChI: InChI=1S/C28H29FN4OS/c1-32(28(34)27-7-4-16-35-27)26(18-22-5-2-3-6-23(22)29)21-10-14-33(15-11-21)19-20-8-9-24-25(17-20)31-13-12-30-24/h2-9,12-13,16-17,21,26H,10-11,14-15,18-19H2,1H3
• InChIKey: ABJKJADICBBDBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(6-quinoxalinylmethyl)-4-piperidinyl]ethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9943583
• LogD (pH = 7.4): 3.7288089
• Log P: 4.9374356
• 摩尔折射率: 137.348 cm^3
• 极化性: 53.758953 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.74
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7