1-(2-cyclopropylacetyl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 511502
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(C(=O)CC2CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O)CC1CC1
• InChI: InChI=1S/C21H23NO4/c23-19(13-15-5-6-15)22-11-9-21(10-12-22,20(24)25)26-18-8-7-16-3-1-2-4-17(16)14-18/h1-4,7-8,14-15H,5-6,9-13H2,(H,24,25)
• InChIKey: CIWLAAQZZRQEQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9602635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1856042
• LogD (pH = 7.4): -0.448141
• Log P: 2.73328
• 摩尔折射率: 96.7924 cm^3
• 极化性: 39.019905 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.77
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5