2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]benzene-1,3-diol

• ChemBase编号: 592132
• 分子式: C22H21NO4
• 平均质量: 363.40644
• 单一同位素质量: 363.14705816
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)c1c(O)cccc1O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1c(O)cccc1O
• InChI: InChI=1S/C22H21NO4/c24-18-6-3-7-19(25)21(18)22(27)23-11-10-17(20(26)13-23)16-9-8-14-4-1-2-5-15(14)12-16/h1-9,12,17,20,24-26H,10-11,13H2/t17-,20+/m0/s1
• InChIKey: CAXKZOVPTPXRRP-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]benzene-1,3-diol
• IUPAC传统名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]benzene-1,3-diol
• 别名: 2-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]carbonyl}benzene-1,3-diol

理论计算性质

JChem

• Acid pKa: 8.021572
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.226528
• LogD (pH = 7.4): 4.1345468
• Log P: 4.2278237
• 摩尔折射率: 103.4119 cm^3
• 极化性: 40.56526 Å^3
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.84
• LOG S: -3.69
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 2