2-[2-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 712375
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2c(OCC(=O)O)cccc2)CC1)O
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C19H25N3O4/c1-21-11-8-20-19(21)18(25)14-6-9-22(10-7-14)12-15-4-2-3-5-16(15)26-13-17(23)24/h2-5,8,11,14,18,25H,6-7,9-10,12-13H2,1H3,(H,23,24)
• InChIKey: UVLAQYYSEPGKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-({4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}methyl)phenoxyacetic acid
• 别名: [2-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.6011162
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8359747
• LogD (pH = 7.4): -1.6230313
• Log P: -1.5935252
• 摩尔折射率: 97.2272 cm^3
• 极化性: 37.69299 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.65
• LOG S: -4.45
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 7