3-hydroxy-1-methyl-2,6-bis(piperidin-1-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 227307
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(n(c(cc(=O)c1O)CN1CCCCC1)C)CN1CCCCC1
• Canonical SMILES: O=c1cc(CN2CCCCC2)n(c(c1O)CN1CCCCC1)C
• InChI: InChI=1S/C18H29N3O2/c1-19-15(13-20-8-4-2-5-9-20)12-17(22)18(23)16(19)14-21-10-6-3-7-11-21/h12,23H,2-11,13-14H2,1H3
• InChIKey: QYEFMQHDYHFVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-methyl-2,6-bis(piperidin-1-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-hydroxy-1-methyl-2,6-bis(piperidin-1-ylmethyl)pyridin-4-one

登记号

• PubChem SID: 164283217
• PubChem CID: 71754436

理论计算性质

• Acid pKa: 11.703077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1424081
• LogD (pH = 7.4): 1.0450919
• Log P: 1.838526
• 摩尔折射率: 97.3417 cm^3
• 极化性: 36.093365 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds