2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine

• ChemBase编号: 736987
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)cc(no1)C(C)C
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1onc(c1)C(C)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)16-12-17(24-20-16)18(23)22-9-5-4-6-15(22)7-10-21-11-8-19-14(21)3/h8,11-13,15H,4-7,9-10H2,1-3H3
• InChIKey: MFLPZVPYIBHKRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91789114
• LogD (pH = 7.4): 1.6858174
• Log P: 1.9307617
• 摩尔折射率: 93.101 cm^3
• 极化性: 34.95298 Å^3
• 极化表面积: 64.16 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: 0.34
• LOG S: -3.21
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5