N-({1-[1-(4-fluorophenyl)piperidin-4-yl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 537395
• 分子式: C22H28FN3OS
• 平均质量: 401.5406232
• 单一同位素质量: 401.19371175
• SMILES: N1(C2CCN(c3ccc(cc3)F)CC2)CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCC(CC1)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C22H28FN3OS/c23-18-5-7-19(8-6-18)25-12-9-20(10-13-25)26-11-1-3-17(16-26)15-24-22(27)21-4-2-14-28-21/h2,4-8,14,17,20H,1,3,9-13,15-16H2,(H,24,27)
• InChIKey: DUYSNMGJQSVZOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[1-(4-fluorophenyl)piperidin-4-yl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[1-(4-fluorophenyl)piperidin-4-yl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-{[1'-(4-fluorophenyl)-1,4'-bipiperidin-3-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17697541
• LogD (pH = 7.4): 1.5046009
• Log P: 3.5500355
• 摩尔折射率: 113.2593 cm^3
• 极化性: 42.553432 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.83
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5