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

• ChemBase编号: 845526
• 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(Cc2c3nccnc3ccc2)CC1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cccc2c1nccn2)Cc1ccccc1F)C)c1ccsc1
• InChI: InChI=1S/C28H29FN4OS/c1-32(28(34)23-11-16-35-19-23)26(17-21-5-2-3-7-24(21)29)20-9-14-33(15-10-20)18-22-6-4-8-25-27(22)31-13-12-30-25/h2-8,11-13,16,19-20,26H,9-10,14-15,17-18H2,1H3
• InChIKey: YMBVZSHSZICROJ-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-methylthiophene-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(5-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): 1.7438645
• LogD (pH = 7.4): 3.432878
• Log P: 4.804996
• 摩尔折射率: 137.5639 cm^3
• 极化性: 53.75438 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: -5.02
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7