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

• ChemBase编号: 840046
• 分子式: C20H32N4O4
• 平均质量: 392.49248
• 单一同位素质量: 392.24235552
• SMILES: c1(nc(oc1C)C)C(=O)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C20H32N4O4/c1-14-18(22-15(2)28-14)20(26)23-10-6-17(7-11-23)24-9-4-5-16(13-24)19(25)21-8-12-27-3/h16-17H,4-13H2,1-3H3,(H,21,25)
• InChIKey: CATDPAKYJMTYDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.529296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.813765
• LogD (pH = 7.4): -2.4622474
• Log P: -0.4528118
• 摩尔折射率: 106.299 cm^3
• 极化性: 40.495262 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: -1.5
• LOG S: -2.09
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6