4-(4-fluorophenyl)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 706694
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CC(N1CCN(CC1)C)C1CCN(CC1)C(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C22H34FN3O/c1-18(25-16-14-24(2)15-17-25)20-10-12-26(13-11-20)22(27)5-3-4-19-6-8-21(23)9-7-19/h6-9,18,20H,3-5,10-17H2,1-2H3
• InChIKey: VGQSPNKZEKVGBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(4-fluorophenyl)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}butan-1-one
• 别名: 1-(1-{1-[4-(4-fluorophenyl)butanoyl]-4-piperidinyl}ethyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3002856
• LogD (pH = 7.4): 1.1141356
• Log P: 3.0343444
• 摩尔折射率: 109.1376 cm^3
• 极化性: 42.24524 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.69
• LOG S: -4.24
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6