3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 431145
• 分子式: C18H22FN3OS
• 平均质量: 347.4501832
• 单一同位素质量: 347.14676156
• SMILES: N1(C(=O)CCSCc2ccc(F)cc2)CCC(c2ncc[nH]2)CC1
• Canonical SMILES: Fc1ccc(cc1)CSCCC(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H22FN3OS/c19-16-3-1-14(2-4-16)13-24-12-7-17(23)22-10-5-15(6-11-22)18-20-8-9-21-18/h1-4,8-9,15H,5-7,10-13H2,(H,20,21)
• InChIKey: BKDCOSXNPBGMMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7446452
• LogD (pH = 7.4): 2.4676542
• Log P: 2.512901
• 摩尔折射率: 95.4104 cm^3
• 极化性: 36.51393 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.32
• LOG S: -3.71
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6