1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 542637
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: N1(C(=O)CSc2ccncc2)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C23H30N4O2S/c1-29-21-6-4-19(5-7-21)25-13-15-26(16-14-25)20-3-2-12-27(17-20)23(28)18-30-22-8-10-24-11-9-22/h4-11,20H,2-3,12-18H2,1H3
• InChIKey: RJQSYPSPYHGWFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.832516
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30517876
• LogD (pH = 7.4): 1.9761846
• Log P: 2.2556272
• 摩尔折射率: 122.7499 cm^3
• 极化性: 47.261303 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.62
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5