N-[5-(dimethylamino)-2-methylphenyl]-4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 698902
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(F)ccc2)CC1)Nc1cc(N(C)C)ccc1C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)Nc1cc(ccc1C)N(C)C
• InChI: InChI=1S/C21H25FN4O2/c1-15-7-8-18(24(2)3)12-19(15)23-21(28)26-10-9-25(20(27)14-26)13-16-5-4-6-17(22)11-16/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,23,28)
• InChIKey: BYBZRIAMQQCSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(dimethylamino)-2-methylphenyl]-4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-[5-(dimethylamino)-2-methylphenyl]-4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide
• 别名: N-[5-(dimethylamino)-2-methylphenyl]-4-(3-fluorobenzyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.37842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.695628
• LogD (pH = 7.4): 2.7593937
• Log P: 2.760271
• 摩尔折射率: 109.4211 cm^3
• 极化性: 40.042732 Å^3
• 极化表面积: 55.89 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: 2
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.19
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4