1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 342620
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(noc(c1)C)C(=O)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C20H30N4O3/c1-15-13-18(21-27-15)20(26)23-11-6-17(7-12-23)24-10-4-5-16(14-24)19(25)22-8-2-3-9-22/h13,16-17H,2-12,14H2,1H3
• InChIKey: LTHFMSUMIAWGKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(5-methylisoxazol-3-yl)carbonyl]-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): -2.8252385
• LogD (pH = 7.4): -1.4443713
• Log P: 0.5232265
• 摩尔折射率: 103.9851 cm^3
• 极化性: 39.130867 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.16
• LOG S: -3.1
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 3