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

• ChemBase编号: 840944
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(n(ccn1)C)CN1CCC(C(=O)O)(Oc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)Cc1nccn1C)C(=O)O
• InChI: InChI=1S/C18H23N3O3/c1-14-3-5-15(6-4-14)24-18(17(22)23)7-10-21(11-8-18)13-16-19-9-12-20(16)2/h3-6,9,12H,7-8,10-11,13H2,1-2H3,(H,22,23)
• InChIKey: PKBNKCBJEMSMEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.58
• 极化表面积: 67.59 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.1946628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19705665
• LogD (pH = 7.4): -0.65280974
• Log P: -0.2168351
• 摩尔折射率: 90.929 cm^3
• 极化性: 35.144375 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5