N-(3-chloro-2-fluorophenyl)-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide

• ChemBase编号: 768616
• 分子式: C13H17ClFN3O2
• 平均质量: 301.7443832
• 单一同位素质量: 301.0993327
• SMILES: C(=O)(N1CC(N(CC1)C)CO)Nc1c(c(Cl)ccc1)F
• Canonical SMILES: OCC1CN(CCN1C)C(=O)Nc1cccc(c1F)Cl
• InChI: InChI=1S/C13H17ClFN3O2/c1-17-5-6-18(7-9(17)8-19)13(20)16-11-4-2-3-10(14)12(11)15/h2-4,9,19H,5-8H2,1H3,(H,16,20)
• InChIKey: CSRJZSTZDMEIHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-fluorophenyl)-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide
• IUPAC传统名: N-(3-chloro-2-fluorophenyl)-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide
• 别名: N-(3-chloro-2-fluorophenyl)-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.299516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.020822728
• LogD (pH = 7.4): 1.1929295
• Log P: 1.2882941
• 摩尔折射率: 76.4249 cm^3
• 极化性: 28.639975 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.01
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2