3-{4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazin-1-yl}propanamide

• ChemBase编号: 826539
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(N1CCN(CCC(=O)N)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-19(2,25)8-6-15-4-3-5-16(14-15)18(24)22-12-10-21(11-13-22)9-7-17(20)23/h3-5,14,25H,6-13H2,1-2H3,(H2,20,23)
• InChIKey: PNJZSGXMYMDGQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazin-1-yl}propanamide
• IUPAC传统名: 3-{4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazin-1-yl}propanamide
• 别名: 3-{4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1-piperazinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.293037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9671382
• LogD (pH = 7.4): 0.49460799
• Log P: 0.68944305
• 摩尔折射率: 98.815 cm^3
• 极化性: 37.812042 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.27
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 7