3-butyl-4-[3-(difluoromethoxy)benzoyl]-1-methylpiperazin-2-one

• ChemBase编号: 391840
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cccc(c1)OC(F)F
• InChI: InChI=1S/C17H22F2N2O3/c1-3-4-8-14-16(23)20(2)9-10-21(14)15(22)12-6-5-7-13(11-12)24-17(18)19/h5-7,11,14,17H,3-4,8-10H2,1-2H3
• InChIKey: WYSRFKWSESFNMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[3-(difluoromethoxy)benzoyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[3-(difluoromethoxy)benzoyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[3-(difluoromethoxy)benzoyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.088985
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.967617
• LogD (pH = 7.4): 2.967617
• Log P: 2.967617
• 摩尔折射率: 85.353 cm^3
• 极化性: 32.27069 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.56
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6