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

• ChemBase编号: 728043
• 分子式: C22H27FN4OS
• 平均质量: 414.5393832
• 单一同位素质量: 414.18896072
• SMILES: N1(C(=O)CSc2ccncc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C22H27FN4OS/c23-18-3-5-19(6-4-18)25-12-14-26(15-13-25)20-2-1-11-27(16-20)22(28)17-29-21-7-9-24-10-8-21/h3-10,20H,1-2,11-17H2
• InChIKey: YTIYVRWVRMMQKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 1-(4-fluorophenyl)-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): 0.6748971
• LogD (pH = 7.4): 2.3090577
• Log P: 2.5560002
• 摩尔折射率: 116.5031 cm^3
• 极化性: 44.400436 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: 2.44
• LOG S: -3.22
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5