1-[2-(4-fluoro-2-methylphenyl)acetyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide

• ChemBase编号: 729414
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(C(C(=O)Nc2cnc(cc2)C)CNCC1)C(=O)Cc1c(cc(cc1)F)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)C1CNCCN1C(=O)Cc1ccc(cc1C)F
• InChI: InChI=1S/C20H23FN4O2/c1-13-9-16(21)5-4-15(13)10-19(26)25-8-7-22-12-18(25)20(27)24-17-6-3-14(2)23-11-17/h3-6,9,11,18,22H,7-8,10,12H2,1-2H3,(H,24,27)
• InChIKey: SEEDSUMQQAQXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluoro-2-methylphenyl)acetyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• IUPAC传统名: 1-[2-(4-fluoro-2-methylphenyl)acetyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• 别名: 1-[(4-fluoro-2-methylphenyl)acetyl]-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.283181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27607587
• LogD (pH = 7.4): 1.241387
• Log P: 1.4095378
• 摩尔折射率: 101.536 cm^3
• 极化性: 38.32488 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.8
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4