2-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-5-methoxy-4H-pyran-4-one

• ChemBase编号: 540523
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: c1c(=O)c(coc1CN1C(CCc2cc(O)ccc2)CCCC1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCCCC1CCc1cccc(c1)O
• InChI: InChI=1S/C20H25NO4/c1-24-20-14-25-18(12-19(20)23)13-21-10-3-2-6-16(21)9-8-15-5-4-7-17(22)11-15/h4-5,7,11-12,14,16,22H,2-3,6,8-10,13H2,1H3
• InChIKey: HFDXYVNOCHBFCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-5-methoxypyran-4-one
• 别名: 2-({2-[2-(3-hydroxyphenyl)ethyl]-1-piperidinyl}methyl)-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 10.104453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1193191
• LogD (pH = 7.4): 2.8466551
• Log P: 3.3853626
• 摩尔折射率: 99.5054 cm^3
• 极化性: 37.680668 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -2.78
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 6