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

• ChemBase编号: 842884
• 分子式: C21H36N4O3
• 平均质量: 392.53554
• 单一同位素质量: 392.27874103
• SMILES: n1c(occ1CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)C(C)C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C21H36N4O3/c1-16(2)21-23-18(15-28-21)14-24-10-6-19(7-11-24)25-9-4-5-17(13-25)20(26)22-8-12-27-3/h15-17,19H,4-14H2,1-3H3,(H,22,26)
• InChIKey: WNJINTDYJFHOMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.761196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7757041
• LogD (pH = 7.4): -1.6521457
• Log P: 0.9301749
• 摩尔折射率: 109.8714 cm^3
• 极化性: 42.880306 Å^3
• 极化表面积: 70.84 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: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.57
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8