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

• ChemBase编号: 578996
• 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(Cc2c(cc(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C21H24FNO2S/c1-25-17-10-9-15(19(22)12-17)13-23-11-5-6-16(14-23)21(24)18-7-3-4-8-20(18)26-2/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3
• InChIKey: JVMFENCRTHMGMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.190107
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0996885
• LogD (pH = 7.4): 4.39238
• Log P: 4.5111475
• 摩尔折射率: 106.0842 cm^3
• 极化性: 40.713776 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: 5.0
• LOG S: -3.98
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4