2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]propane-1,3-diol

• ChemBase编号: 605686
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(CO)CO)CCC1
• Canonical SMILES: OCC(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CO
• InChI: InChI=1S/C21H25NO3/c23-12-17(13-24)22-10-2-4-16(11-22)21(25)19-9-8-15-7-6-14-3-1-5-18(19)20(14)15/h1,3,5,8-9,16-17,23-24H,2,4,6-7,10-13H2
• InChIKey: XFTWXRWRYWFGNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]propane-1,3-diol
• IUPAC传统名: 2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]propane-1,3-diol
• 别名: 1,2-dihydroacenaphthylen-5-yl{1-[2-hydroxy-1-(hydroxymethyl)ethyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 14.729186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11415077
• LogD (pH = 7.4): 1.6551472
• Log P: 2.4055834
• 摩尔折射率: 99.0183 cm^3
• 极化性: 39.30898 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.12
• LOG S: -5.3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5