5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]pyrazin-2-ol

• ChemBase编号: 404072
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C18H21N3O3/c1-13-4-6-15(7-5-13)24-12-14-3-2-8-21(11-14)18(23)16-9-20-17(22)10-19-16/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,20,22)
• InChIKey: NPFUGEIRNYADRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]pyrazin-2-ol
• 别名: 5-({3-[(4-methylphenoxy)methyl]piperidin-1-yl}carbonyl)pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.695912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1803987
• LogD (pH = 7.4): 2.1782665
• Log P: 2.180426
• 摩尔折射率: 90.283 cm^3
• 极化性: 34.358776 Å^3
• 极化表面积: 75.55 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: 2.24
• LOG S: -3.5
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4