N-[(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 767454
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-13-18(22-19(25-13)16-5-7-17(20)8-6-16)12-23-9-3-4-15(11-23)10-21-14(2)24/h5-8,15H,3-4,9-12H2,1-2H3,(H,21,24)
• InChIKey: CUCVXFWNUKPKPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: N-[(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.537218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.017030511
• LogD (pH = 7.4): 1.7488886
• Log P: 2.298564
• 摩尔折射率: 109.3888 cm^3
• 极化性: 38.79507 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.71
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5