4-(4-tert-butylbenzoyl)-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 739023
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)c2ccc(C(C)(C)C)cc2)CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H24N2O3/c1-17(2,3)13-7-5-12(6-8-13)15(20)19-10-9-18(4)14(11-19)16(21)22/h5-8,14H,9-11H2,1-4H3,(H,21,22)
• InChIKey: LTCPSFWOWYNFLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-tert-butylbenzoyl)-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-(4-tert-butylbenzoyl)-1-methylpiperazine-2-carboxylic acid
• 别名: 4-(4-tert-butylbenzoyl)-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2457604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32580742
• LogD (pH = 7.4): -0.5426421
• Log P: -0.32252756
• 摩尔折射率: 85.4757 cm^3
• 极化性: 32.81108 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.98
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3