1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 361970
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: N1(C(=O)CSc2ccncc2)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CSc1ccncc1
• InChI: InChI=1S/C22H28N4OS/c27-22(18-28-21-8-10-23-11-9-21)26-12-4-7-20(17-26)25-15-13-24(14-16-25)19-5-2-1-3-6-19/h1-3,5-6,8-11,20H,4,7,12-18H2
• InChIKey: FACHVKDWMXLWLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 1-phenyl-4-{1-[(4-pyridinylthio)acetyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• Acid pKa: 18.832516
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3939572
• LogD (pH = 7.4): 2.0985928
• Log P: 2.4132984
• 摩尔折射率: 116.2867 cm^3
• 极化性: 44.74993 Å^3
• 极化表面积: 39.68 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: 2.27
• LOG S: -2.85
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5