4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 486768
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H28N4O2/c1-14(2)18-12-17(22-26-18)20(25)23-9-6-16(7-10-23)19-21-8-11-24(19)13-15-4-3-5-15/h8,11-12,14-16H,3-7,9-10,13H2,1-2H3
• InChIKey: LDSXTDXAPIWQLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(5-isopropylisoxazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1514573
• LogD (pH = 7.4): 2.801292
• Log P: 2.8318093
• 摩尔折射率: 100.7765 cm^3
• 极化性: 37.902927 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: 1.24
• LOG S: -2.86
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5