2-(3-fluorophenyl)-N-(4-{4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 438728
• 分子式: C28H32FN5O
• 平均质量: 473.5849832
• 单一同位素质量: 473.25908889
• SMILES: N1(c2ncccc2)CCN(C2CCN(c3ccc(NC(=O)Cc4cc(F)ccc4)cc3)CC2)CC1
• Canonical SMILES: O=C(Cc1cccc(c1)F)Nc1ccc(cc1)N1CCC(CC1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C28H32FN5O/c29-23-5-3-4-22(20-23)21-28(35)31-24-7-9-25(10-8-24)32-14-11-26(12-15-32)33-16-18-34(19-17-33)27-6-1-2-13-30-27/h1-10,13,20,26H,11-12,14-19,21H2,(H,31,35)
• InChIKey: QBLFZOOJAGZCST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-(4-{4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-(4-{4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)acetamide
• 别名: 2-(3-fluorophenyl)-N-(4-{4-[4-(2-pyridinyl)-1-piperazinyl]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.492904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6331079
• LogD (pH = 7.4): 3.565668
• Log P: 4.437873
• 摩尔折射率: 140.4442 cm^3
• 极化性: 52.06692 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -7.24
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6