1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase编号: 324703
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: N1(C(=O)C(=O)c2cnccc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O=C(C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)c1cccnc1
• InChI: InChI=1S/C22H20N2O3/c25-20-14-24(22(27)21(26)18-6-3-10-23-13-18)11-9-19(20)17-8-7-15-4-1-2-5-16(15)12-17/h1-8,10,12-13,19-20,25H,9,11,14H2/t19-,20+/m0/s1
• InChIKey: QGKZQMICIWUYFH-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-2-oxo-1-pyridin-3-ylethanone

理论计算性质

JChem

• Acid pKa: 14.461321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1735473
• LogD (pH = 7.4): 2.1768978
• Log P: 2.1769407
• 摩尔折射率: 102.2347 cm^3
• 极化性: 40.569176 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.73
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3