2-hydroxy-3-(piperidin-1-ylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4H-pyran-4-one

• ChemBase编号: 226917
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(=O)c(coc1O)CN1Cc2c(CC1)cccc2)CN1CCCCC1
• Canonical SMILES: Oc1occ(c(=O)c1CN1CCCCC1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N2O3/c24-20-18(13-23-11-8-16-6-2-3-7-17(16)12-23)15-26-21(25)19(20)14-22-9-4-1-5-10-22/h2-3,6-7,15,25H,1,4-5,8-14H2
• InChIKey: SYBRTWPIFGVYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-(piperidin-1-ylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4H-pyran-4-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-hydroxy-3-(piperidin-1-ylmethyl)pyran-4-one

登记号

• PubChem SID: 164282827
• PubChem CID: 71754062

理论计算性质

• Acid pKa: 7.5270863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53337765
• LogD (pH = 7.4): 2.231089
• Log P: 2.4587348
• 摩尔折射率: 112.9954 cm^3
• 极化性: 39.63896 Å^3
• 极化表面积: 53.01 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