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

• ChemBase编号: 778510
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c1(cc(no1)CNC(=O)C1CCN(CC(=O)N)CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCc1noc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN4O3/c19-14-3-1-12(2-4-14)16-9-15(22-26-16)10-21-18(25)13-5-7-23(8-6-13)11-17(20)24/h1-4,9,13H,5-8,10-11H2,(H2,20,24)(H,21,25)
• InChIKey: NQNQVZABFQEITE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{[5-(4-chlorophenyl)-3-isoxazolyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.30012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1430906
• LogD (pH = 7.4): 0.42133075
• Log P: 0.69281584
• 摩尔折射率: 98.3466 cm^3
• 极化性: 38.939327 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.25
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 6