4-{3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanoyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 600022
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCN(C(=O)C1C)CC(C)C)cccc2
• InChI: InChI=1S/C20H28N4O3/c1-14(2)12-22-10-11-23(15(3)20(22)27)19(26)8-9-24-17-7-5-4-6-16(17)21-18(24)13-25/h4-7,14-15,25H,8-13H2,1-3H3
• InChIKey: PZZKTRVYJCQYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanoyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-{3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanoyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-{3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanoyl}-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.973814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8543409
• LogD (pH = 7.4): 0.9036678
• Log P: 0.9043376
• 摩尔折射率: 102.377 cm^3
• 极化性: 40.887722 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 1.85
• LOG S: -3.5
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6