4-(1-benzyl-1H-imidazol-2-yl)-1-(3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine

• ChemBase编号: 527859
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(C(=O)N2CCC(c3n(ccn3)Cc3ccccc3)CC2)(ON=C(C1)C)C
• Canonical SMILES: CC1=NOC(C1)(C)C(=O)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-16-14-21(2,27-23-16)20(26)24-11-8-18(9-12-24)19-22-10-13-25(19)15-17-6-4-3-5-7-17/h3-7,10,13,18H,8-9,11-12,14-15H2,1-2H3
• InChIKey: VPOWFUWWPBAEBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.750661
• LogD (pH = 7.4): 2.3894138
• Log P: 2.417623
• 摩尔折射率: 103.4989 cm^3
• 极化性: 39.925022 Å^3
• 极化表面积: 59.72 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: 2.83
• LOG S: -4.29
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 4