N-[(2,5-difluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-amine

• ChemBase编号: 459854
• 分子式: C21H24F2N2
• 平均质量: 342.4254664
• 单一同位素质量: 342.19075522
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NCc2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCCN(C1)C1Cc2c(C1)cccc2)F
• InChI: InChI=1S/C21H24F2N2/c22-18-7-8-21(23)17(10-18)13-24-19-6-3-9-25(14-19)20-11-15-4-1-2-5-16(15)12-20/h1-2,4-5,7-8,10,19-20,24H,3,6,9,11-14H2
• InChIKey: KBFBIOPKBPODKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-difluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-amine
• IUPAC传统名: N-[(2,5-difluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-amine
• 别名: N-(2,5-difluorobenzyl)-1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1255474
• LogD (pH = 7.4): 2.7719262
• Log P: 4.4139977
• 摩尔折射率: 97.3165 cm^3
• 极化性: 37.23081 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.51
• LOG S: -4.26
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4