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

• ChemBase编号: 430747
• 分子式: C14H22N2O4
• 平均质量: 282.33548
• 单一同位素质量: 282.15795719
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)CO)O)cc(no1)CC(C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C14H22N2O4/c1-9(2)5-11-6-13(20-15-11)14(19)16-4-3-10(8-17)12(18)7-16/h6,9-10,12,17-18H,3-5,7-8H2,1-2H3/t10-,12-/m1/s1
• InChIKey: NRGQFDMRGCEEEZ-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[(3-isobutyl-5-isoxazolyl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13540873
• LogD (pH = 7.4): -0.13540804
• Log P: -0.135408
• 摩尔折射率: 74.4223 cm^3
• 极化性: 28.088892 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: -1.42
• LOG S: -1.36
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4