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

• ChemBase编号: 620590
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: c1(c(onc1C)C)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C20H34N4O3/c1-15-19(16(2)27-22-15)14-23-10-6-18(7-11-23)24-9-4-5-17(13-24)20(25)21-8-12-26-3/h17-18H,4-14H2,1-3H3,(H,21,25)
• InChIKey: PPEOTDMDSMICPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.778264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.315105
• LogD (pH = 7.4): -2.4217992
• Log P: 0.23570165
• 摩尔折射率: 107.2253 cm^3
• 极化性: 40.96711 Å^3
• 极化表面积: 70.84 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: 0.55
• LOG S: -2.43
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7