1-[2-(4-fluoro-2-methylphenyl)acetyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 531551
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(C(C(=O)NCc2ncccc2)CNCC1)C(=O)Cc1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)CC(=O)N1CCNCC1C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H23FN4O2/c1-14-10-16(21)6-5-15(14)11-19(26)25-9-8-22-13-18(25)20(27)24-12-17-4-2-3-7-23-17/h2-7,10,18,22H,8-9,11-13H2,1H3,(H,24,27)
• InChIKey: XZNGXIREEUYEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluoro-2-methylphenyl)acetyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-[2-(4-fluoro-2-methylphenyl)acetyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[(4-fluoro-2-methylphenyl)acetyl]-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.927658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.52424276
• LogD (pH = 7.4): 0.89964086
• Log P: 1.0665442
• 摩尔折射率: 99.4765 cm^3
• 极化性: 38.40772 Å^3

Provided by Chembridge

• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -1.59