(3S,4S)-4-(naphthalen-2-yl)-1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]piperidin-3-ol

• ChemBase编号: 795327
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(ocn1)C(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ncoc1C(C)C
• InChI: InChI=1S/C22H24N2O3/c1-14(2)21-20(23-13-27-21)22(26)24-10-9-18(19(25)12-24)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11,13-14,18-19,25H,9-10,12H2,1-2H3/t18-,19+/m0/s1
• InChIKey: ANQBWTMTFGWQTO-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(naphthalen-2-yl)-1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(5-isopropyl-1,3-oxazole-4-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(5-isopropyl-1,3-oxazol-4-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.461404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9497526
• LogD (pH = 7.4): 2.9497526
• Log P: 2.9497526
• 摩尔折射率: 103.9328 cm^3
• 极化性: 40.78722 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.2
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3