4-(2-methoxyphenoxy)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 863564
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(c(nc[nH]1)C)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1[nH]cnc1C)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-13-14(20-12-19-13)11-21-9-7-18(8-10-21,17(22)23)25-16-6-4-3-5-15(16)24-2/h3-6,12H,7-11H2,1-2H3,(H,19,20)(H,22,23)
• InChIKey: WLFFBIFWOSSTOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1246035
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6442754
• LogD (pH = 7.4): -1.4526058
• Log P: -1.38476
• 摩尔折射率: 92.5963 cm^3
• 极化性: 35.92316 Å^3
• 极化表面积: 87.68 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: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -4.91
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6