3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 793290
• 分子式: C20H24FN3OS
• 平均质量: 373.4874632
• 单一同位素质量: 373.16241162
• SMILES: N1(c2ncccc2C)CCN(C(=O)CCSCc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CSCCC(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C20H24FN3OS/c1-16-3-2-9-22-20(16)24-12-10-23(11-13-24)19(25)8-14-26-15-17-4-6-18(21)7-5-17/h2-7,9H,8,10-15H2,1H3
• InChIKey: QITSCMKWXKEEBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[(4-fluorobenzyl)thio]propanoyl}-4-(3-methylpyridin-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7078998
• LogD (pH = 7.4): 3.7519825
• Log P: 3.8670504
• 摩尔折射率: 105.9651 cm^3
• 极化性: 39.856808 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.49
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6