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

• ChemBase编号: 642647
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(noc(c1)C(C)C)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CC(c1onc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H22N2O5/c1-11(2)17-8-14(20-26-17)19(23)21-6-5-13(15(22)9-21)12-3-4-16-18(7-12)25-10-24-16/h3-4,7-8,11,13,15,22H,5-6,9-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: JJODFKAAKHPIQX-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.467652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0061634
• LogD (pH = 7.4): 2.0061634
• Log P: 2.0061634
• 摩尔折射率: 93.9821 cm^3
• 极化性: 35.83026 Å^3
• 极化表面积: 85.03 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: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.14
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 3