1-[(2-fluorophenyl)methyl]-N-methyl-N-[(6-methylpyridin-2-yl)methyl]piperidin-3-amine

• ChemBase编号: 348773
• 分子式: C20H26FN3
• 平均质量: 327.4389432
• 单一同位素质量: 327.21107607
• SMILES: N1(Cc2c(F)cccc2)CC(N(Cc2nc(ccc2)C)C)CCC1
• Canonical SMILES: Cc1cccc(n1)CN(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H26FN3/c1-16-7-5-9-18(22-16)14-23(2)19-10-6-12-24(15-19)13-17-8-3-4-11-20(17)21/h3-5,7-9,11,19H,6,10,12-15H2,1-2H3
• InChIKey: ZQMPVKDWWNIIDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42548996
• LogD (pH = 7.4): 2.2604659
• Log P: 3.2611964
• 摩尔折射率: 96.5724 cm^3
• 极化性: 37.496708 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -2.3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5