2-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-[4-(2-methylpropanamido)phenyl]acetic acid

• ChemBase编号: 513804
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(C(=O)O)c2ccc(NC(=O)C(C)C)cc2)CCC(Cn2cncc2)CC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)NC(=O)C(C)C)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C21H28N4O3/c1-15(2)20(26)23-18-5-3-17(4-6-18)19(21(27)28)25-10-7-16(8-11-25)13-24-12-9-22-14-24/h3-6,9,12,14-16,19H,7-8,10-11,13H2,1-2H3,(H,23,26)(H,27,28)
• InChIKey: HOJWGINFLRSBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-[4-(2-methylpropanamido)phenyl]acetic acid
• IUPAC传统名: [4-(imidazol-1-ylmethyl)piperidin-1-yl][4-(2-methylpropanamido)phenyl]acetic acid
• 别名: [4-(1H-imidazol-1-ylmethyl)piperidin-1-yl][4-(isobutyrylamino)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1184635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7910451
• LogD (pH = 7.4): -0.28368035
• Log P: -0.23999009
• 摩尔折射率: 108.6855 cm^3
• 极化性: 41.263344 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -5.51
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7