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

• ChemBase编号: 563422
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N)CC1)c1c(Cl)cccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-11-15(10-21-8-6-12(7-9-21)16(19)22)20-17(23-11)13-4-2-3-5-14(13)18/h2-5,12H,6-10H2,1H3,(H2,19,22)
• InChIKey: SCGZUCLNUMOMCF-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}piperidine-4-carboxamide
• IUPAC传统名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.023643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21790993
• LogD (pH = 7.4): 1.5064063
• Log P: 2.03255
• 摩尔折射率: 100.0481 cm^3
• 极化性: 35.13364 Å^3
• 极化表面积: 72.36 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: 1
• Log P: 1.57
• LOG S: -2.98
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4