(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-N-(dimethyl-1,2-oxazol-4-yl)-3-hydroxypiperidine-1-carboxamide

• ChemBase编号: 646561
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(NC(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c(onc1C)C
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)Nc1c(C)noc1C
• InChI: InChI=1S/C18H21N3O5/c1-10-17(11(2)26-20-10)19-18(23)21-6-5-13(14(22)8-21)12-3-4-15-16(7-12)25-9-24-15/h3-4,7,13-14,22H,5-6,8-9H2,1-2H3,(H,19,23)/t13-,14+/m0/s1
• InChIKey: FNTOXSFIBTVRRP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-N-(dimethyl-1,2-oxazol-4-yl)-3-hydroxypiperidine-1-carboxamide
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-N-(dimethyl-1,2-oxazol-4-yl)-3-hydroxypiperidine-1-carboxamide
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-N-(3,5-dimethylisoxazol-4-yl)-3-hydroxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.708674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.917696
• LogD (pH = 7.4): 0.9175096
• Log P: 0.91771245
• 摩尔折射率: 94.4113 cm^3
• 极化性: 35.271347 Å^3
• 极化表面积: 97.06 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: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.34
• 极化表面积: 97.06 Å^2
• 可自由旋转的化学键: 2