3-{4-[(2,3-difluoro-4-methylphenyl)methyl]piperazin-1-yl}propanamide

• ChemBase编号: 601742
• 分子式: C15H21F2N3O
• 平均质量: 297.3435464
• 单一同位素质量: 297.16526875
• SMILES: c1(c(c(c(cc1)C)F)F)CN1CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C15H21F2N3O/c1-11-2-3-12(15(17)14(11)16)10-20-8-6-19(7-9-20)5-4-13(18)21/h2-3H,4-10H2,1H3,(H2,18,21)
• InChIKey: IWEUOJNPSZTNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2,3-difluoro-4-methylphenyl)methyl]piperazin-1-yl}propanamide
• IUPAC传统名: 3-{4-[(2,3-difluoro-4-methylphenyl)methyl]piperazin-1-yl}propanamide
• 别名: 3-[4-(2,3-difluoro-4-methylbenzyl)piperazin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.886722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1270635
• LogD (pH = 7.4): 0.64649177
• Log P: 1.4686408
• 摩尔折射率: 78.731 cm^3
• 极化性: 29.7199 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.49
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5