1-[(2-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]piperidin-3-amine

• ChemBase编号: 596712
• 分子式: C18H23FN2S
• 平均质量: 318.4520232
• 单一同位素质量: 318.15659797
• SMILES: s1c(ccc1C)CNC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1ccc(s1)CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN2S/c1-14-8-9-17(22-14)11-20-16-6-4-10-21(13-16)12-15-5-2-3-7-18(15)19/h2-3,5,7-9,16,20H,4,6,10-13H2,1H3
• InChIKey: VEEYFFKSOWUCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]piperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-[(5-methyl-2-thienyl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1109302
• LogD (pH = 7.4): 2.5960195
• Log P: 4.441721
• 摩尔折射率: 91.3115 cm^3
• 极化性: 35.19233 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.49
• LOG S: -3.34
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5