4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide

• ChemBase编号: 540830
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(c1ccc(cc1)CCC(O)(C)C)NCCCN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CCCNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-19(2,25)9-8-15-4-6-16(7-5-15)18(24)21-10-3-12-22-13-11-20-17(23)14-22/h4-7,25H,3,8-14H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: DTWWXZGIJLDMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxo-1-piperazinyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.920735
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.32290375
• LogD (pH = 7.4): 0.48149607
• Log P: 0.5123901
• 摩尔折射率: 98.981 cm^3
• 极化性: 37.812252 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.27
• LOG S: -2.81
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8