5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-4,6-dimethyl-2H-pyran-2-one

• ChemBase编号: 786809
• 分子式: C23H23NO4
• 平均质量: 377.43302
• 单一同位素质量: 377.16270822
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(oc(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H23NO4/c1-14-11-21(26)28-15(2)22(14)23(27)24-10-9-19(20(25)13-24)18-8-7-16-5-3-4-6-17(16)12-18/h3-8,11-12,19-20,25H,9-10,13H2,1-2H3/t19-,20+/m0/s1
• InChIKey: PYIOKJPIRKXYMT-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-4,6-dimethyl-2H-pyran-2-one
• IUPAC传统名: 5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-4,6-dimethylpyran-2-one
• 别名: 5-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]carbonyl}-4,6-dimethyl-2H-pyran-2-one

理论计算性质

JChem

• Acid pKa: 14.461482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5306342
• LogD (pH = 7.4): 2.5306358
• Log P: 2.530636
• 摩尔折射率: 108.3317 cm^3
• 极化性: 42.4241 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 2.65
• LOG S: -4.22
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 2