4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-(1H-imidazol-4-ylmethyl)piperazin-2-one

• ChemBase编号: 572385
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C(C(=O)NCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-20(2,27)7-6-14-4-3-5-15(10-14)19(26)24-9-8-22-18(25)17(24)11-16-12-21-13-23-16/h3-5,10,12-13,17,27H,6-9,11H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: YDISXEWOLHXIJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-(1H-imidazol-4-ylmethyl)piperazin-2-one
• IUPAC传统名: 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-(1H-imidazol-4-ylmethyl)piperazin-2-one
• 别名: 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-(1H-imidazol-4-ylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.012024
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.011671192
• LogD (pH = 7.4): 0.7436518
• Log P: 0.79390585
• 摩尔折射率: 102.4831 cm^3
• 极化性: 39.025352 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.52
• LOG S: -1.91
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6