N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-[(2-fluorophenyl)methyl]piperidin-3-amine

• ChemBase编号: 582979
• 分子式: C19H25FN4S
• 平均质量: 360.4920032
• 单一同位素质量: 360.17839604
• SMILES: c1(ncc(cn1)CNC1CN(Cc2c(F)cccc2)CCC1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H25FN4S/c1-2-25-19-22-11-15(12-23-19)10-21-17-7-5-9-24(14-17)13-16-6-3-4-8-18(16)20/h3-4,6,8,11-12,17,21H,2,5,7,9-10,13-14H2,1H3
• InChIKey: FJOQMGQNJWTLFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-[(2-fluorophenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-[(2-fluorophenyl)methyl]piperidin-3-amine
• 别名: N-{[2-(ethylthio)-5-pyrimidinyl]methyl}-1-(2-fluorobenzyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31064475
• LogD (pH = 7.4): 2.0804067
• Log P: 3.5195014
• 摩尔折射率: 103.5323 cm^3
• 极化性: 39.750225 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.53
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6