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

• ChemBase编号: 386021
• 分子式: C21H26F3N3O
• 平均质量: 393.4458496
• 单一同位素质量: 393.20279713
• SMILES: C(c1c(CCC2CN(Cc3cnc(nc3)COC)CCC2)cccc1)(F)(F)F
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O/c1-28-15-20-25-11-17(12-26-20)14-27-10-4-5-16(13-27)8-9-18-6-2-3-7-19(18)21(22,23)24/h2-3,6-7,11-12,16H,4-5,8-10,13-15H2,1H3
• InChIKey: IFXMZMVJSFOCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyrimidine
• 别名: 2-(methoxymethyl)-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): 1.586357
• LogD (pH = 7.4): 3.378078
• Log P: 4.3092966
• 摩尔折射率: 104.2271 cm^3
• 极化性: 38.93721 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.94
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8