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

• ChemBase编号: 846693
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(C(CO)CO)CCC1
• Canonical SMILES: OCC(N1CCCC(C1)C(=O)c1cccc2c1cccc2)CO
• InChI: InChI=1S/C19H23NO3/c21-12-16(13-22)20-10-4-7-15(11-20)19(23)18-9-3-6-14-5-1-2-8-17(14)18/h1-3,5-6,8-9,15-16,21-22H,4,7,10-13H2
• InChIKey: BYOKXILOCQONRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.726042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.651753
• LogD (pH = 7.4): 1.1152723
• Log P: 1.8424665
• 摩尔折射率: 90.7381 cm^3
• 极化性: 36.516014 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: 3.38
• LOG S: -3.36
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5