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

• ChemBase编号: 525191
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-2-17-20-8-10-21(17)13-18(23)22-9-4-7-16(12-22)14-5-3-6-15(11-14)19(24)25/h3,5-6,8,10-11,16H,2,4,7,9,12-13H2,1H3,(H,24,25)
• InChIKey: KYTDUZJLZBRMRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0406275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7304197
• LogD (pH = 7.4): 0.29423028
• Log P: 0.7041576
• 摩尔折射率: 94.6421 cm^3
• 极化性: 36.047436 Å^3
• 极化表面积: 75.43 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: 2.29
• LOG S: -3.65
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5