[1-({1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase编号: 650071
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC(Cn2nnc(c2)CO)CC1
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C16H23N5O3/c1-11(2)15-7-14(18-24-15)16(23)20-5-3-12(4-6-20)8-21-9-13(10-22)17-19-21/h7,9,11-12,22H,3-6,8,10H2,1-2H3
• InChIKey: NYKZNBORWXZUDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: (1-{[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: [1-({1-[(5-isopropyl-3-isoxazolyl)carbonyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.740279
• LogD (pH = 7.4): 0.7402799
• Log P: 0.7402801
• 摩尔折射率: 100.0382 cm^3
• 极化性: 32.9271 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.28
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5