1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 768330
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: c1(nc(c(o1)C)CN1CCC(Cn2c(ncc2)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)Cn1ccnc1C)c1ccccc1Cl
• InChI: InChI=1S/C21H25ClN4O/c1-15-20(24-21(27-15)18-5-3-4-6-19(18)22)14-25-10-7-17(8-11-25)13-26-12-9-23-16(26)2/h3-6,9,12,17H,7-8,10-11,13-14H2,1-2H3
• InChIKey: MTAQFQUUISRAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.034119956
• LogD (pH = 7.4): 2.38555
• Log P: 3.265136
• 摩尔折射率: 118.4752 cm^3
• 极化性: 42.00723 Å^3

Provided by Chembridge

• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.51