4-(3,5-difluoropyridine-2-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 833821
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c1(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)ncc(cc1F)F
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C19H21F2N3O2/c1-19(2)12-23(18(25)17-14(21)10-13(20)11-22-17)8-9-24(19)15-6-4-5-7-16(15)26-3/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: MIKWWYXJVUCBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-difluoropyridine-2-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-(3,5-difluoropyridine-2-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[(3,5-difluoro-2-pyridinyl)carbonyl]-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.002303
• LogD (pH = 7.4): 3.0025373
• Log P: 3.00254
• 摩尔折射率: 94.9025 cm^3
• 极化性: 35.24999 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.26
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3