N-[(2-fluoro-4-methoxyphenyl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase编号: 684835
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: N1(c2ncccn2)CC(NCc2c(cc(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H21FN4O/c1-23-15-6-5-13(16(18)10-15)11-21-14-4-2-9-22(12-14)17-19-7-3-8-20-17/h3,5-8,10,14,21H,2,4,9,11-12H2,1H3
• InChIKey: IHNLXACJZYEYCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluoro-4-methoxyphenyl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-[(2-fluoro-4-methoxyphenyl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: N-(2-fluoro-4-methoxybenzyl)-1-(2-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21067986
• LogD (pH = 7.4): 1.4352373
• Log P: 2.6472301
• 摩尔折射率: 88.3247 cm^3
• 极化性: 33.2967 Å^3
• 极化表面积: 50.28 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: 2.82
• LOG S: -3.46
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4