2-methoxy-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyrimidine

• ChemBase编号: 447798
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: C(c1c(CCC2CN(Cc3cnc(nc3)OC)CCC2)cccc1)(F)(F)F
• Canonical SMILES: COc1ncc(cn1)CN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c1-27-19-24-11-16(12-25-19)14-26-10-4-5-15(13-26)8-9-17-6-2-3-7-18(17)20(21,22)23/h2-3,6-7,11-12,15H,4-5,8-10,13-14H2,1H3
• InChIKey: VNPAQWVTUKWVOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0295835
• LogD (pH = 7.4): 3.803179
• Log P: 4.6283755
• 摩尔折射率: 99.5585 cm^3
• 极化性: 37.105385 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.2
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7