1-[(4-fluoro-3-methoxyphenyl)methyl]-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 821154
• 分子式: C21H24FNO2S
• 平均质量: 373.4841632
• 单一同位素质量: 373.15117823
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(Cc2cc(c(cc2)F)OC)CCC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C21H24FNO2S/c1-25-20-12-15(5-10-19(20)22)13-23-11-3-4-17(14-23)21(24)16-6-8-18(26-2)9-7-16/h5-10,12,17H,3-4,11,13-14H2,1-2H3
• InChIKey: OANZUHTTWBZRMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-3-[4-(methylsulfanyl)benzoyl]piperidine
• 别名: [1-(4-fluoro-3-methoxybenzyl)-3-piperidinyl][4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.495516
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6123073
• LogD (pH = 7.4): 4.2080975
• Log P: 4.5111475
• 摩尔折射率: 106.0842 cm^3
• 极化性: 40.710423 Å^3
• 极化表面积: 29.54 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: 3
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.27
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4