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

• ChemBase编号: 591611
• 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(CC2)c2ccc(cc2)OC)(C)C)ncc(cc1F)F
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C19H21F2N3O2/c1-19(2)12-23(18(25)17-16(21)10-13(20)11-22-17)8-9-24(19)14-4-6-15(26-3)7-5-14/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: YGFHVEJXTUBTJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-difluoropyridine-2-carbonyl)-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-(3,5-difluoropyridine-2-carbonyl)-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[(3,5-difluoro-2-pyridinyl)carbonyl]-1-(4-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): 2.9887917
• LogD (pH = 7.4): 3.0023644
• Log P: 3.00254
• 摩尔折射率: 94.9025 cm^3
• 极化性: 35.24794 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: 1.46
• LOG S: -3.08
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3