1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 638192
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CCN2OCCC2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCN1CCCO1
• InChI: InChI=1S/C21H26N2O3/c24-20-15-22(21(25)9-12-23-10-3-13-26-23)11-8-19(20)18-7-6-16-4-1-2-5-17(16)14-18/h1-2,4-7,14,19-20,24H,3,8-13,15H2/t19-,20+/m0/s1
• InChIKey: HSSCQKDMNHEXFP-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]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: (3S*,4S*)-1-(3-isoxazolidin-2-ylpropanoyl)-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3106252
• LogD (pH = 7.4): 1.3107888
• Log P: 1.3107909
• 摩尔折射率: 100.7566 cm^3
• 极化性: 40.682972 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.11
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4