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

• ChemBase编号: 471812
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)c2n(ccn2)C)CCC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)C(=O)c1nccn1C)c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4O2/c1-14-18(24-21(28-14)16-7-3-4-8-17(16)22)13-26-10-5-6-15(12-26)19(27)20-23-9-11-25(20)2/h3-4,7-9,11,15H,5-6,10,12-13H2,1-2H3
• InChIKey: OVVQDQLBBDCRSU-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}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: (1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.793537
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6471264
• LogD (pH = 7.4): 3.064747
• Log P: 3.2323902
• 摩尔折射率: 119.2177 cm^3
• 极化性: 42.15697 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.29
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5