1-[(2-fluorophenyl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 495948
• 分子式: C20H25FN2S
• 平均质量: 344.4893032
• 单一同位素质量: 344.17224803
• SMILES: N1(Cc2c(F)cccc2)CC(NCc2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN2S/c1-24-19-10-8-16(9-11-19)13-22-18-6-4-12-23(15-18)14-17-5-2-3-7-20(17)21/h2-3,5,7-11,18,22H,4,6,12-15H2,1H3
• InChIKey: XQOHQBPNPHAOTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-[4-(methylthio)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0278026
• LogD (pH = 7.4): 2.4560437
• Log P: 4.5111957
• 摩尔折射率: 102.1242 cm^3
• 极化性: 39.68099 Å^3
• 极化表面积: 15.27 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: 1
• Log P: 4.9
• LOG S: -3.67
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5