N-(3-butanamidophenyl)-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide

• ChemBase编号: 436656
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C(=O)(N1CC(N(CC1)C)CO)Nc1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)N1CCN(C(C1)CO)C
• InChI: InChI=1S/C17H26N4O3/c1-3-5-16(23)18-13-6-4-7-14(10-13)19-17(24)21-9-8-20(2)15(11-21)12-22/h4,6-7,10,15,22H,3,5,8-9,11-12H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: LAFCMSOGMJYYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-butanamidophenyl)-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide
• IUPAC传统名: N-(3-butanamidophenyl)-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide
• 别名: N-[3-(butyrylamino)phenyl]-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0529585
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.43620297
• LogD (pH = 7.4): 0.8178002
• Log P: 0.9243623
• 摩尔折射率: 95.4946 cm^3
• 极化性: 35.547764 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.26
• LOG S: -2.71
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 5