4-methyl-3-({2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]acetamido}methyl)benzoic acid

• ChemBase编号: 621784
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C2CN(CC(=O)NCc3cc(C(=O)O)ccc3C)CCC2)n(ccn1)C
• Canonical SMILES: O=C(CN1CCCC(C1)c1nccn1C)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C20H26N4O3/c1-14-5-6-15(20(26)27)10-17(14)11-22-18(25)13-24-8-3-4-16(12-24)19-21-7-9-23(19)2/h5-7,9-10,16H,3-4,8,11-13H2,1-2H3,(H,22,25)(H,26,27)
• InChIKey: DETYUHGHCRCZKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-({2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]acetamido}methyl)benzoic acid
• IUPAC传统名: 4-methyl-3-({2-[3-(1-methylimidazol-2-yl)piperidin-1-yl]acetamido}methyl)benzoic acid
• 别名: 4-methyl-3-[({[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]acetyl}amino)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.126507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1009899
• LogD (pH = 7.4): -0.43774015
• Log P: -0.36208025
• 摩尔折射率: 103.636 cm^3
• 极化性: 39.2581 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.38
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6