N-(2-methoxyethyl)-1-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 818099
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)ncoc1C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C19H30N4O4/c1-14-17(21-13-27-14)19(25)22-9-5-16(6-10-22)23-8-3-4-15(12-23)18(24)20-7-11-26-2/h13,15-16H,3-12H2,1-2H3,(H,20,24)
• InChIKey: MLIJCXXRIGKYRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.523839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9354897
• LogD (pH = 7.4): -2.5806806
• Log P: -0.57587653
• 摩尔折射率: 101.8583 cm^3
• 极化性: 38.73736 Å^3
• 极化表面积: 87.91 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: 6
• 质子供体: 1
• Log P: -1.18
• LOG S: -2.26
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6