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

• ChemBase编号: 344846
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)c(onc1)C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cnoc1C
• InChI: InChI=1S/C20H30N4O3/c1-15-18(13-21-27-15)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: SVRRTTQXLIEJDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(5-methylisoxazol-4-yl)carbonyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 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

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2176251
• LogD (pH = 7.4): -1.851755
• Log P: 0.13737617
• 摩尔折射率: 104.3571 cm^3
• 极化性: 39.127342 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 3