6-oxo-N-[3-(propan-2-yloxy)propyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 545742
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCOC(C)C)Cc1ncccc1
• Canonical SMILES: CC(OCCCNC(=O)C1CCC(=O)N(C1)Cc1ccccn1)C
• InChI: InChI=1S/C18H27N3O3/c1-14(2)24-11-5-10-20-18(23)15-7-8-17(22)21(12-15)13-16-6-3-4-9-19-16/h3-4,6,9,14-15H,5,7-8,10-13H2,1-2H3,(H,20,23)
• InChIKey: YXSVJEUGBGQVIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[3-(propan-2-yloxy)propyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-(3-isopropoxypropyl)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-(3-isopropoxypropyl)-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.558426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24097426
• LogD (pH = 7.4): 0.2584331
• Log P: 0.25866064
• 摩尔折射率: 91.5702 cm^3
• 极化性: 35.76043 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.66
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7