(1S,2S)-2-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]cyclohexan-1-ol

• ChemBase编号: 770053
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(noc(c1)CCC)C(=O)N1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C17H27N3O3/c1-2-5-13-12-14(18-23-13)17(22)20-10-8-19(9-11-20)15-6-3-4-7-16(15)21/h12,15-16,21H,2-11H2,1H3/t15-,16-/m0/s1
• InChIKey: SXDLGLHWDMICFE-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]cyclohexan-1-ol
• 别名: (1S*,2S*)-2-{4-[(5-propyl-3-isoxazolyl)carbonyl]-1-piperazinyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.596527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09062661
• LogD (pH = 7.4): 1.4812393
• Log P: 1.7597729
• 摩尔折射率: 88.7003 cm^3
• 极化性: 33.737717 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 0.35
• LOG S: -3.15
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4