4-(4-chlorophenoxy)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

• ChemBase编号: 432641
• 分子式: C17H16ClN5O3
• 平均质量: 373.79364
• 单一同位素质量: 373.09416708
• SMILES: c12c(N3CCC(C(=O)O)(CC3)Oc3ccc(Cl)cc3)ncnc1[nH]cn2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1nc[nH]2)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C17H16ClN5O3/c18-11-1-3-12(4-2-11)26-17(16(24)25)5-7-23(8-6-17)15-13-14(20-9-19-13)21-10-22-15/h1-4,9-10H,5-8H2,(H,24,25)(H,19,20,21,22)
• InChIKey: YDGSYUZPXPVJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-chlorophenoxy)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-chlorophenoxy)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4255195
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.28512403
• LogD (pH = 7.4): -1.0029681
• Log P: 0.80512834
• 摩尔折射率: 95.2409 cm^3
• 极化性: 36.3855 Å^3
• 极化表面积: 104.23 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: 6
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.85
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 4