1-[(4-fluoro-3-methoxyphenyl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 322291
• 分子式: C21H24FNO2S
• 平均质量: 373.4841632
• 单一同位素质量: 373.15117823
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2cc(c(cc2)F)OC)CCC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C21H24FNO2S/c1-25-19-12-15(9-10-18(19)22)13-23-11-5-6-16(14-23)21(24)17-7-3-4-8-20(17)26-2/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3
• InChIKey: IYOFTROSBVRMBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: [1-(4-fluoro-3-methoxybenzyl)-3-piperidinyl][2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.19013
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8985262
• LogD (pH = 7.4): 4.3322506
• Log P: 4.5111475
• 摩尔折射率: 106.0842 cm^3
• 极化性: 40.71431 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: -4.15
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4