1-(3-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 662133
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C2CN(Cc3cc(C(=O)C)ccc3)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: CC(=O)c1cccc(c1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-20(28)22-8-5-7-21(17-22)18-25-12-6-11-24(19-25)27-15-13-26(14-16-27)23-9-3-2-4-10-23/h2-5,7-10,17,24H,6,11-16,18-19H2,1H3
• InChIKey: ZLAKAGHJVPZIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.020494
• LogD (pH = 7.4): 2.8216012
• Log P: 3.6947389
• 摩尔折射率: 116.7824 cm^3
• 极化性: 44.8463 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -2.86
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5