1-ethyl-3-(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-imidazol-2-yl)piperidine

• ChemBase编号: 703020
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(n(Cc2cc(no2)C(C)C)ccn1)C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)c1nccn1Cc1onc(c1)C(C)C
• InChI: InChI=1S/C17H26N4O/c1-4-20-8-5-6-14(11-20)17-18-7-9-21(17)12-15-10-16(13(2)3)19-22-15/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3
• InChIKey: AMDJFCJPSZKQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-ethyl-3-{1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]imidazol-2-yl}piperidine
• 别名: 1-ethyl-3-{1-[(3-isopropylisoxazol-5-yl)methyl]-1H-imidazol-2-yl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8345867
• LogD (pH = 7.4): 1.1416941
• Log P: 2.5847697
• 摩尔折射率: 88.3961 cm^3
• 极化性: 33.53256 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.12
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5