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

• ChemBase编号: 481689
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(n(ccn1)C)CN1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1nccn1C)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-23-13-10-22-19(23)15-24-11-8-21(9-12-24,20(25)26)27-18-7-6-16-4-2-3-5-17(16)14-18/h2-7,10,13-14H,8-9,11-12,15H2,1H3,(H,25,26)
• InChIKey: HRBZGIQVWBDCKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2442386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3072181
• LogD (pH = 7.4): -0.17158815
• Log P: 0.30378342
• 摩尔折射率: 102.338 cm^3
• 极化性: 40.871944 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -6.5
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5