(1S,2S)-2-{4-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl}cyclohexan-1-ol

• ChemBase编号: 553761
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(c(onc1CC)C)CN1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: CCc1noc(c1CN1CCN(CC1)[C@H]1CCCC[C@@H]1O)C
• InChI: InChI=1S/C17H29N3O2/c1-3-15-14(13(2)22-18-15)12-19-8-10-20(11-9-19)16-6-4-5-7-17(16)21/h16-17,21H,3-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: FBLHKXWZCYMPQY-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.596534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99574476
• LogD (pH = 7.4): 0.75531983
• Log P: 1.8821418
• 摩尔折射率: 88.8366 cm^3
• 极化性: 34.146893 Å^3
• 极化表面积: 52.74 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: 2.05
• LOG S: -1.21
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 3