N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-(naphthalen-1-yl)-4-oxobutanamide

• ChemBase编号: 426178
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c2c(ccc1)cccc2)C(=O)CCC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C19H22N2O3/c22-17(15-7-3-5-13-4-1-2-6-14(13)15)8-9-19(24)21-16-10-11-20-12-18(16)23/h1-7,16,18,20,23H,8-12H2,(H,21,24)/t16-,18-/m1/s1
• InChIKey: HQXVCVCVZUORCU-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-(naphthalen-1-yl)-4-oxobutanamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-(naphthalen-1-yl)-4-oxobutanamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-4-(1-naphthyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.105307
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4223318
• LogD (pH = 7.4): -1.1784213
• Log P: 0.7154298
• 摩尔折射率: 91.7767 cm^3
• 极化性: 37.091644 Å^3
• 极化表面积: 78.43 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: 3
• Log P: 0.97
• LOG S: -2.41
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5