2-hydroxy-5-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 707795
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C(CCn2cncc2)CCCC1)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)CN1CCCCC1CCn1cncc1
• InChI: InChI=1S/C18H23N3O3/c22-17-5-4-14(11-16(17)18(23)24)12-21-8-2-1-3-15(21)6-9-20-10-7-19-13-20/h4-5,7,10-11,13,15,22H,1-3,6,8-9,12H2,(H,23,24)
• InChIKey: ZKYRCJKPHPSLBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-hydroxy-5-({2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid
• 别名: 2-hydroxy-5-({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.2878897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34614423
• LogD (pH = 7.4): 0.1792586
• Log P: 0.1803869
• 摩尔折射率: 92.4559 cm^3
• 极化性: 35.121517 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.09
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6