1-[(2-fluorophenyl)methyl]-N-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine

• ChemBase编号: 726232
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: N1(Cc2c(F)cccc2)CC(NCc2cc3c(cc2C)OCO3)CCC1
• Canonical SMILES: Cc1cc2OCOc2cc1CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN2O2/c1-15-9-20-21(26-14-25-20)10-17(15)11-23-18-6-4-8-24(13-18)12-16-5-2-3-7-19(16)22/h2-3,5,7,9-10,18,23H,4,6,8,11-14H2,1H3
• InChIKey: ZELZXDXSHHCGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55906606
• LogD (pH = 7.4): 2.0702832
• Log P: 4.019634
• 摩尔折射率: 100.1734 cm^3
• 极化性: 39.0074 Å^3
• 极化表面积: 33.73 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: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -2.58
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 5