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

• ChemBase编号: 490634
• 分子式: C19H23FN4OS
• 平均质量: 374.4755232
• 单一同位素质量: 374.1576606
• SMILES: N1(Cc2c(F)cccc2)CC(N(C(=O)CSc2ncccn2)C)CCC1
• Canonical SMILES: CN(C(=O)CSc1ncccn1)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN4OS/c1-23(18(25)14-26-19-21-9-5-10-22-19)16-7-4-11-24(13-16)12-15-6-2-3-8-17(15)20/h2-3,5-6,8-10,16H,4,7,11-14H2,1H3
• InChIKey: RQRPMZOBHLFZLU-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-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.720634
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8824945
• LogD (pH = 7.4): 2.3291633
• Log P: 2.5151818
• 摩尔折射率: 103.3343 cm^3
• 极化性: 39.451252 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -2.56
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6