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

• ChemBase编号: 689023
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1(c(ncc1)c1ccc(C(=O)O)cc1)c1cc(CN2CCCCC2)ccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1nccn1c1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C22H23N3O2/c26-22(27)19-9-7-18(8-10-19)21-23-11-14-25(21)20-6-4-5-17(15-20)16-24-12-2-1-3-13-24/h4-11,14-15H,1-3,12-13,16H2,(H,26,27)
• InChIKey: ZOAVHSXMSRXPJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7447326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.078311
• LogD (pH = 7.4): 1.4706224
• Log P: 1.4672097
• 摩尔折射率: 127.0489 cm^3
• 极化性: 41.874557 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: 5.06
• LOG S: -6.16
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5