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

• ChemBase编号: 795055
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC3CCC3)CC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(CC1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C19H26N4O2/c1-13-17(14(2)25-21-13)19(24)22-9-6-16(7-10-22)18-20-8-11-23(18)12-15-4-3-5-15/h8,11,15-16H,3-7,9-10,12H2,1-2H3
• InChIKey: FWTGAMWWAHLCTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0094726
• LogD (pH = 7.4): 1.6593164
• Log P: 1.689834
• 摩尔折射率: 96.7444 cm^3
• 极化性: 35.98641 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.4
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4