2,4-dimethyl-5-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 794445
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(F)(F)F)ccc3)CC2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O2/c1-12-17(11-23-13(2)24-12)18(26)25-8-6-15(7-9-25)27-16-5-3-4-14(10-16)19(20,21)22/h3-5,10-11,15H,6-9H2,1-2H3
• InChIKey: AAWVHUFBODGGLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2,4-dimethyl-5-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyrimidine
• 别名: 2,4-dimethyl-5-({4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5143063
• LogD (pH = 7.4): 2.5145566
• Log P: 2.5145597
• 摩尔折射率: 94.7679 cm^3
• 极化性: 34.783833 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.03
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4