4-(4-chlorophenoxy)-1-(oxan-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 733886
• 分子式: C17H22ClNO4
• 平均质量: 339.81388
• 单一同位素质量: 339.12373587
• SMILES: C1(C(=O)O)(CCN(CC1)C1CCOCC1)Oc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C1CCOCC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClNO4/c18-13-1-3-15(4-2-13)23-17(16(20)21)7-9-19(10-8-17)14-5-11-22-12-6-14/h1-4,14H,5-12H2,(H,20,21)
• InChIKey: JQOPGHXPIXXNNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-1-(oxan-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-chlorophenoxy)-1-(oxan-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-chlorophenoxy)-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2568295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6189518
• LogD (pH = 7.4): -0.6203308
• Log P: -0.61764354
• 摩尔折射率: 87.377 cm^3
• 极化性: 34.44094 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -3.12
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4