1-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 613685
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(c(onc1C)C)CN1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C21H34N4O2/c1-16-20(17(2)27-22-16)15-23-12-7-19(8-13-23)25-11-5-6-18(14-25)21(26)24-9-3-4-10-24/h18-19H,3-15H2,1-2H3
• InChIKey: UDMFRWMDYFDYKA-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}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6567657
• LogD (pH = 7.4): -1.7046535
• Log P: 0.9121507
• 摩尔折射率: 108.6195 cm^3
• 极化性: 41.375954 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.31
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4