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

• ChemBase编号: 729829
• 分子式: C20H30FN3OS
• 平均质量: 379.5351032
• 单一同位素质量: 379.20936182
• SMILES: N1(C(=O)CSC(C)C)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: CC(SCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H30FN3OS/c1-16(2)26-15-20(25)24-9-3-4-19(14-24)23-12-10-22(11-13-23)18-7-5-17(21)6-8-18/h5-8,16,19H,3-4,9-15H2,1-2H3
• InChIKey: RWPOSITWBSTBGA-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-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(isopropylsulfanyl)ethanone
• 别名: 1-(4-fluorophenyl)-4-{1-[(isopropylthio)acetyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1617324
• LogD (pH = 7.4): 2.7070851
• Log P: 2.9616163
• 摩尔折射率: 108.0006 cm^3
• 极化性: 41.246803 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: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.78
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5