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

• ChemBase编号: 715575
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: N1(C(=O)CSc2ncccc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C23H30N4O2S/c1-29-21-9-3-2-8-20(21)26-15-13-25(14-16-26)19-7-6-12-27(17-19)23(28)18-30-22-10-4-5-11-24-22/h2-5,8-11,19H,6-7,12-18H2,1H3
• InChIKey: WCMXYCXXGZHUSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.44
• 极化表面积: 48.91 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.775948
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2239442
• LogD (pH = 7.4): 2.6673162
• Log P: 2.8500845
• 摩尔折射率: 123.0634 cm^3
• 极化性: 47.279297 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6