N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 428583
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: n1oc(c(c1C)CCCNC(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NCCCc1c(C)noc1C)C
• InChI: InChI=1S/C17H29N3O2/c1-12(2)20-10-7-15(8-11-20)17(21)18-9-5-6-16-13(3)19-22-14(16)4/h12,15H,5-11H2,1-4H3,(H,18,21)
• InChIKey: ZCOHRWABYLEOMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.54927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7678411
• LogD (pH = 7.4): -0.45133567
• Log P: 1.6065764
• 摩尔折射率: 89.4081 cm^3
• 极化性: 33.941902 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.0
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6