N-ethyl-5-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 463919
• 分子式: C21H27F3N4
• 平均质量: 392.4610896
• 单一同位素质量: 392.21878154
• SMILES: C(c1cc(CCC2CN(Cc3cnc(nc3)NCC)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N4/c1-2-25-20-26-12-18(13-27-20)15-28-10-4-6-17(14-28)9-8-16-5-3-7-19(11-16)21(22,23)24/h3,5,7,11-13,17H,2,4,6,8-10,14-15H2,1H3,(H,25,26,27)
• InChIKey: CDIGWRMVTHVELC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyrimidin-2-amine
• 别名: N-ethyl-5-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7615694
• LogD (pH = 7.4): 3.517019
• Log P: 4.615633
• 摩尔折射率: 108.0377 cm^3
• 极化性: 39.3666 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.75
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 8