1-(3,5-difluoropyridine-2-carbonyl)-2-methyl-4-(2-methylphenyl)piperazine

• ChemBase编号: 638624
• 分子式: C18H19F2N3O
• 平均质量: 331.3597664
• 单一同位素质量: 331.14961868
• SMILES: C(=O)(c1ncc(cc1F)F)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C18H19F2N3O/c1-12-5-3-4-6-16(12)22-7-8-23(13(2)11-22)18(24)17-15(20)9-14(19)10-21-17/h3-6,9-10,13H,7-8,11H2,1-2H3
• InChIKey: IQUNAMYSSXHQSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3846042
• LogD (pH = 7.4): 3.3929489
• Log P: 3.3930562
• 摩尔折射率: 88.8423 cm^3
• 极化性: 32.627254 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.96
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2