3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[4-(3-methoxypropyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 422699
• 分子式: C18H27FN2O2S
• 平均质量: 354.4825832
• 单一同位素质量: 354.17772733
• SMILES: N1(C(=O)CCSCc2ccc(F)cc2)CCN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C18H27FN2O2S/c1-23-13-2-8-20-9-11-21(12-10-20)18(22)7-14-24-15-16-3-5-17(19)6-4-16/h3-6H,2,7-15H2,1H3
• InChIKey: ZNIDHFMLCMUXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[4-(3-methoxypropyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[4-(3-methoxypropyl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[(4-fluorobenzyl)thio]propanoyl}-4-(3-methoxypropyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12796886
• LogD (pH = 7.4): 1.7565165
• Log P: 2.098708
• 摩尔折射率: 98.1777 cm^3
• 极化性: 37.847343 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.62
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9