N-(2-methoxyethyl)-1-{1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 355741
• 分子式: C20H32N4O4
• 平均质量: 392.49248
• 单一同位素质量: 392.24235552
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)Cc1onc(c1)C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C20H32N4O4/c1-15-12-18(28-22-15)13-19(25)23-9-5-17(6-10-23)24-8-3-4-16(14-24)20(26)21-7-11-27-2/h12,16-17H,3-11,13-14H2,1-2H3,(H,21,26)
• InChIKey: NMOURDUKSPBQLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.655609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.096088
• LogD (pH = 7.4): -2.8229713
• Log P: -0.70709753
• 摩尔折射率: 106.3336 cm^3
• 极化性: 40.767323 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.18
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7