2-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)benzoic acid

• ChemBase编号: 650662
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1(c(ncc1)CCCN(Cc1c(C(=O)O)cccc1)C)C
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)CCCc1nccn1C
• InChI: InChI=1S/C16H21N3O2/c1-18(10-5-8-15-17-9-11-19(15)2)12-13-6-3-4-7-14(13)16(20)21/h3-4,6-7,9,11H,5,8,10,12H2,1-2H3,(H,20,21)
• InChIKey: CCMXITJLFKJQMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2681813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6351576
• LogD (pH = 7.4): -0.7902526
• Log P: -0.72091097
• 摩尔折射率: 83.1024 cm^3
• 极化性: 31.472977 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.86
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7