N-[1-(1-cyclopentylpiperidin-4-yl)-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 416170
• 分子式: C24H31FN2OS
• 平均质量: 414.5791432
• 单一同位素质量: 414.21411284
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(CC1)C1CCCC1)C)c1sccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C1CCCC1)Cc1ccccc1F)C)c1cccs1
• InChI: InChI=1S/C24H31FN2OS/c1-26(24(28)23-11-6-16-29-23)22(17-19-7-2-5-10-21(19)25)18-12-14-27(15-13-18)20-8-3-4-9-20/h2,5-7,10-11,16,18,20,22H,3-4,8-9,12-15,17H2,1H3
• InChIKey: HQYCOMXMCXLUGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopentylpiperidin-4-yl)-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[1-(1-cyclopentylpiperidin-4-yl)-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
• 别名: N-[1-(1-cyclopentyl-4-piperidinyl)-2-(2-fluorophenyl)ethyl]-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8086249
• LogD (pH = 7.4): 2.9002216
• Log P: 5.241832
• 摩尔折射率: 117.7562 cm^3
• 极化性: 45.082188 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.59
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6