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

• ChemBase编号: 700687
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2onc(c2)CC)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1onc(c1)CC
• InChI: InChI=1S/C20H34N4O3/c1-3-17-13-19(27-22-17)15-23-10-6-18(7-11-23)24-9-4-5-16(14-24)20(25)21-8-12-26-2/h13,16,18H,3-12,14-15H2,1-2H3,(H,21,25)
• InChIKey: AEWBHOCUKOHAGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.723341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.544203
• LogD (pH = 7.4): -1.9206386
• Log P: 0.6566773
• 摩尔折射率: 106.58 cm^3
• 极化性: 41.04354 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: 0.62
• LOG S: -2.49
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8