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

• ChemBase编号: 493060
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(n(ccn1)CC)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H23N3O2/c1-2-21-10-8-19-17(21)13-20-9-4-7-16(12-20)14-5-3-6-15(11-14)18(22)23/h3,5-6,8,10-11,16H,2,4,7,9,12-13H2,1H3,(H,22,23)
• InChIKey: GCMWWVZGONZSFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4998827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1566701
• LogD (pH = 7.4): -0.23025012
• Log P: -0.15276553
• 摩尔折射率: 90.4926 cm^3
• 极化性: 34.427155 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.93
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5