N-(5-fluoropyridin-3-yl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 486485
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: N1(C(=O)Nc2cc(F)cnc2)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)Nc1cncc(c1)F
• InChI: InChI=1S/C19H21FN4O2/c1-13-4-3-5-15(8-13)12-23-6-7-24(14(2)18(23)25)19(26)22-17-9-16(20)10-21-11-17/h3-5,8-11,14H,6-7,12H2,1-2H3,(H,22,26)
• InChIKey: KKBHEOALJXPVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoropyridin-3-yl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(5-fluoropyridin-3-yl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• 别名: N-(5-fluoropyridin-3-yl)-2-methyl-4-(3-methylbenzyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.726222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0032282
• LogD (pH = 7.4): 2.0032983
• Log P: 2.003319
• 摩尔折射率: 97.3295 cm^3
• 极化性: 36.18571 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.48
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3