4-(2H-1,3-benzodioxol-5-yloxy)-1-(2-cyclopropylacetyl)piperidine-4-carboxylic acid

• ChemBase编号: 856523
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: C1(C(=O)O)(Oc2cc3c(OCO3)cc2)CCN(C(=O)CC2CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccc2c(c1)OCO2)C(=O)O)CC1CC1
• InChI: InChI=1S/C18H21NO6/c20-16(9-12-1-2-12)19-7-5-18(6-8-19,17(21)22)25-13-3-4-14-15(10-13)24-11-23-14/h3-4,10,12H,1-2,5-9,11H2,(H,21,22)
• InChIKey: LPYADKYENIHYRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-yloxy)-1-(2-cyclopropylacetyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-yloxy)-1-(2-cyclopropylacetyl)piperidine-4-carboxylic acid
• 别名: 4-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylacetyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.346324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7718029
• LogD (pH = 7.4): -2.04884
• Log P: 1.3670367
• 摩尔折射率: 86.1091 cm^3
• 极化性: 34.0915 Å^3
• 极化表面积: 85.3 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: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.56
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 5