4-(naphthalen-2-yloxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 446991
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(CC2COCC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1COCC1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H25NO4/c23-20(24)21(8-10-22(11-9-21)14-16-7-12-25-15-16)26-19-6-5-17-3-1-2-4-18(17)13-19/h1-6,13,16H,7-12,14-15H2,(H,23,24)
• InChIKey: BHWQMSHSFIGZJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-yloxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(naphthalen-2-yloxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(2-naphthyloxy)-1-(tetrahydro-3-furanylmethyl)-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.522615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17750956
• LogD (pH = 7.4): -0.17663008
• Log P: -0.17496864
• 摩尔折射率: 99.1406 cm^3
• 极化性: 40.03393 Å^3
• 极化表面积: 59.0 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: 3.21
• LOG S: -6.6
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5