1-(pyrimidin-2-yl)-N-[(2,3,6-trifluorophenyl)methyl]piperidin-3-amine

• ChemBase编号: 638104
• 分子式: C16H17F3N4
• 平均质量: 322.3281896
• 单一同位素质量: 322.14053122
• SMILES: c1(c(c(ccc1F)F)F)CNC1CN(c2ncccn2)CCC1
• Canonical SMILES: Fc1ccc(c(c1CNC1CCCN(C1)c1ncccn1)F)F
• InChI: InChI=1S/C16H17F3N4/c17-13-4-5-14(18)15(19)12(13)9-22-11-3-1-8-23(10-11)16-20-6-2-7-21-16/h2,4-7,11,22H,1,3,8-10H2
• InChIKey: HKNQVDDQOFYQFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-yl)-N-[(2,3,6-trifluorophenyl)methyl]piperidin-3-amine
• IUPAC传统名: 1-(pyrimidin-2-yl)-N-[(2,3,6-trifluorophenyl)methyl]piperidin-3-amine
• 别名: 1-(2-pyrimidinyl)-N-(2,3,6-trifluorobenzyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79290897
• LogD (pH = 7.4): 2.5109494
• Log P: 3.0903053
• 摩尔折射率: 82.2943 cm^3
• 极化性: 30.216106 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.17
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4