1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-5-phenylpentan-1-one

• ChemBase编号: 439717
• 分子式: C26H34FN3O
• 平均质量: 423.5660632
• 单一同位素质量: 423.26859094
• SMILES: N1(C(=O)CCCCc2ccccc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C26H34FN3O/c27-23-12-14-24(15-13-23)28-17-19-29(20-18-28)25-10-6-16-30(21-25)26(31)11-5-4-9-22-7-2-1-3-8-22/h1-3,7-8,12-15,25H,4-6,9-11,16-21H2
• InChIKey: UFMRSNDBHXTCQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-5-phenylpentan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-5-phenylpentan-1-one
• 别名: 1-(4-fluorophenyl)-4-[1-(5-phenylpentanoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8543937
• LogD (pH = 7.4): 4.5320134
• Log P: 4.9502606
• 摩尔折射率: 124.7795 cm^3
• 极化性: 47.6971 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.29
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7