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

• ChemBase编号: 372952
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC3CCC3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC(CC1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)12-18-13-19(27-23-18)21(26)24-9-6-17(7-10-24)20-22-8-11-25(20)14-16-4-3-5-16/h8,11,13,15-17H,3-7,9-10,12,14H2,1-2H3
• InChIKey: UTACXXQWINBKSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1620445
• LogD (pH = 7.4): 2.8118799
• Log P: 2.8423975
• 摩尔折射率: 105.2487 cm^3
• 极化性: 39.7378 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.24
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6