1-(1H-imidazol-4-ylmethyl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 507065
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1c[nH]cn1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H21N3O3/c24-19(25)20(7-9-23(10-8-20)13-17-12-21-14-22-17)26-18-6-5-15-3-1-2-4-16(15)11-18/h1-6,11-12,14H,7-10,13H2,(H,21,22)(H,24,25)
• InChIKey: PJVKPUGUYPBTSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(1H-imidazol-4-ylmethyl)-4-(2-naphthyloxy)-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2622776
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.012383323
• LogD (pH = 7.4): -0.28977945
• Log P: 0.0077034077
• 摩尔折射率: 97.5921 cm^3
• 极化性: 39.109756 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 2.26
• LOG S: -5.76
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5