5-phenyl-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]pentan-1-one

• ChemBase编号: 516084
• 分子式: C26H35N3O
• 平均质量: 405.5756
• 单一同位素质量: 405.27801276
• SMILES: N1(C(=O)CCCCc2ccccc2)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CCCCc1ccccc1
• InChI: InChI=1S/C26H35N3O/c30-26(16-8-7-12-23-10-3-1-4-11-23)29-17-9-15-25(22-29)28-20-18-27(19-21-28)24-13-5-2-6-14-24/h1-6,10-11,13-14,25H,7-9,12,15-22H2
• InChIKey: WAZWLKZOZHHAMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]pentan-1-one
• IUPAC传统名: 5-phenyl-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]pentan-1-one
• 别名: 1-phenyl-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): 2.5683942
• LogD (pH = 7.4): 4.2898154
• Log P: 4.8075585
• 摩尔折射率: 124.5631 cm^3
• 极化性: 48.082806 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: 3.97
• LOG S: -4.92
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7