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

• ChemBase编号: 767260
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(Cc2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H27N3O2/c25-21(26)18-8-6-17(7-9-18)13-23-11-2-5-19(15-23)20-22-10-12-24(20)14-16-3-1-4-16/h6-10,12,16,19H,1-5,11,13-15H2,(H,25,26)
• InChIKey: AUGMWYFITSPQRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.685062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1436013
• LogD (pH = 7.4): 0.7465981
• Log P: 0.74757457
• 摩尔折射率: 102.3343 cm^3
• 极化性: 39.221542 Å^3
• 极化表面积: 58.36 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: 3.14
• LOG S: -4.46
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6