N-[2-(2-fluorophenyl)-1-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 464293
• 分子式: C28H29FN4OS
• 平均质量: 488.6194632
• 单一同位素质量: 488.20461079
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(Cc2cc3nccnc3cc2)CC1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)nccn2)Cc1ccccc1F)C)c1ccsc1
• InChI: InChI=1S/C28H29FN4OS/c1-32(28(34)23-10-15-35-19-23)27(17-22-4-2-3-5-24(22)29)21-8-13-33(14-9-21)18-20-6-7-25-26(16-20)31-12-11-30-25/h2-7,10-12,15-16,19,21,27H,8-9,13-14,17-18H2,1H3
• InChIKey: QAZLFEJJBYDHNJ-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-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(6-quinoxalinylmethyl)-4-piperidinyl]ethyl}-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8619188
• LogD (pH = 7.4): 3.5963695
• Log P: 4.804996
• 摩尔折射率: 137.5639 cm^3
• 极化性: 53.75334 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: -5.17
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7