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

• ChemBase编号: 690770
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC(C)C)c(ocn1)C(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ncoc1C(C)C)C
• InChI: InChI=1S/C17H28N2O3/c1-11(2)8-13-9-19(7-6-17(13,5)21)16(20)14-15(12(3)4)22-10-18-14/h10-13,21H,6-9H2,1-5H3/t13-,17+/m0/s1
• InChIKey: RZZLBMJMOHNPQI-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.707139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9401528
• LogD (pH = 7.4): 1.9401528
• Log P: 1.9401528
• 摩尔折射率: 85.942 cm^3
• 极化性: 32.924137 Å^3
• 极化表面积: 66.57 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: 1.67
• LOG S: -2.88
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4