2-[4-(2-methoxypyridine-4-carbonyl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 701229
• 分子式: C17H18F3N5O2
• 平均质量: 381.3523296
• 单一同位素质量: 381.1412595
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)c2cc(ncc2)OC)CC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCN(CC1)c1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N5O2/c1-11-9-13(17(18,19)20)23-16(22-11)25-7-5-24(6-8-25)15(26)12-3-4-21-14(10-12)27-2/h3-4,9-10H,5-8H2,1-2H3
• InChIKey: WVJBEDUPISRIIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxypyridine-4-carbonyl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[4-(2-methoxypyridine-4-carbonyl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-[4-(2-methoxyisonicotinoyl)-1-piperazinyl]-4-methyl-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3764684
• LogD (pH = 7.4): 2.3789053
• Log P: 2.3789365
• 摩尔折射率: 92.9017 cm^3
• 极化性: 33.397545 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.11
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4