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

• ChemBase编号: 427689
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(n(ccn1)C)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1nccn1C)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-20-12-9-19-16(20)13-21-10-7-18(8-11-21,17(22)23)25-15-6-4-3-5-14(15)24-2/h3-6,9,12H,7-8,10-11,13H2,1-2H3,(H,22,23)
• InChIKey: HIBIVSLKEGDZBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0182931
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8091423
• LogD (pH = 7.4): -1.3245206
• Log P: -0.81397504
• 摩尔折射率: 92.351 cm^3
• 极化性: 35.919052 Å^3
• 极化表面积: 76.82 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: 1
• Log P: 1.59
• LOG S: -5.15
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6