2-(4-fluorophenyl)-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 651290
• 分子式: C23H32FN3O3
• 平均质量: 417.5168832
• 单一同位素质量: 417.24277012
• SMILES: C(=O)(N1CCOCC1)C1CCN(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H32FN3O3/c24-20-3-1-18(2-4-20)17-22(28)26-11-7-21(8-12-26)25-9-5-19(6-10-25)23(29)27-13-15-30-16-14-27/h1-4,19,21H,5-17H2
• InChIKey: ZHRQPBWVEMBFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-[(4-fluorophenyl)acetyl]-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3658242
• LogD (pH = 7.4): -0.86575305
• Log P: 0.9159314
• 摩尔折射率: 113.7207 cm^3
• 极化性: 43.76679 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.55
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4