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

• ChemBase编号: 771048
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: c1(C2CN(C(=O)CCSCc3ccc(F)cc3)CCC2)n(ccn1)C
• Canonical SMILES: Fc1ccc(cc1)CSCCC(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C19H24FN3OS/c1-22-11-9-21-19(22)16-3-2-10-23(13-16)18(24)8-12-25-14-15-4-6-17(20)7-5-15/h4-7,9,11,16H,2-3,8,10,12-14H2,1H3
• InChIKey: KJZXUZVGHMZWLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2101004
• LogD (pH = 7.4): 2.8616998
• Log P: 2.8924847
• 摩尔折射率: 100.1531 cm^3
• 极化性: 38.27175 Å^3
• 极化表面积: 38.13 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: 2.6
• LOG S: -4.06
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6