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

• ChemBase编号: 427381
• 分子式: C22H28F3N3
• 平均质量: 391.4730296
• 单一同位素质量: 391.22353257
• SMILES: C(c1cc(CCC2CN(Cc3cnc(nc3)C(C)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CC(c1ncc(cn1)CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H28F3N3/c1-16(2)21-26-12-19(13-27-21)15-28-10-4-6-18(14-28)9-8-17-5-3-7-20(11-17)22(23,24)25/h3,5,7,11-13,16,18H,4,6,8-10,14-15H2,1-2H3
• InChIKey: MXYBYEURVNATAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8714952
• LogD (pH = 7.4): 4.6572304
• Log P: 5.724498
• 摩尔折射率: 106.9751 cm^3
• 极化性: 39.96654 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.81
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 7