N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-(phenylsulfanyl)acetamide

• ChemBase编号: 667109
• 分子式: C21H25FN2OS
• 平均质量: 372.4994032
• 单一同位素质量: 372.16716265
• SMILES: N1(Cc2c(F)cccc2)CC(N(C(=O)CSc2ccccc2)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)CSc1ccccc1
• InChI: InChI=1S/C21H25FN2OS/c1-23(21(25)16-26-19-10-3-2-4-11-19)18-9-7-13-24(15-18)14-17-8-5-6-12-20(17)22/h2-6,8,10-12,18H,7,9,13-16H2,1H3
• InChIKey: RQYPSMNYPFCCMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-(phenylsulfanyl)acetamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.835495
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.086423
• LogD (pH = 7.4): 3.5586548
• Log P: 3.759906
• 摩尔折射率: 106.724 cm^3
• 极化性: 41.19401 Å^3
• 极化表面积: 23.55 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: 4.87
• LOG S: -3.52
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6