1-(4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase编号: 485138
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H28FN3O2/c1-18(29)19-4-6-20(7-5-19)24(30)28-12-2-3-23(17-28)27-15-13-26(14-16-27)22-10-8-21(25)9-11-22/h4-11,23H,2-3,12-17H2,1H3
• InChIKey: WSWNFMMQRRGVPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}phenyl)ethanone
• 别名: 1-[4-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.864873
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9348956
• LogD (pH = 7.4): 3.1086726
• Log P: 3.1940365
• 摩尔折射率: 117.3279 cm^3
• 极化性: 43.927998 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.13
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4