[(3S,5R)-5-[(dimethylamino)methyl]-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 469167
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)c2ccc(c3ocnc3)cc2)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1ccc(cc1)c1cnco1
• InChI: InChI=1S/C19H25N3O3/c1-21(2)9-14-7-15(12-23)11-22(10-14)19(24)17-5-3-16(4-6-17)18-8-20-13-25-18/h3-6,8,13-15,23H,7,9-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: ZFPDRUWKRVQKQI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1049457
• LogD (pH = 7.4): -1.8167138
• Log P: 0.27917066
• 摩尔折射率: 97.1247 cm^3
• 极化性: 38.08328 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.26
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5