1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 765617
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(oc(nn1)C1CC1)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)c1nnc(o1)C1CC1
• InChI: InChI=1S/C15H19N5O2/c1-19-8-6-16-13(19)12(21)11-3-2-7-20(9-11)15-18-17-14(22-15)10-4-5-10/h6,8,10-11H,2-5,7,9H2,1H3
• InChIKey: GMMNEMZPTPXLIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: [1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.541842
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0997906
• LogD (pH = 7.4): 1.1156418
• Log P: 1.1158484
• 摩尔折射率: 82.0991 cm^3
• 极化性: 29.920996 Å^3
• 极化表面积: 77.05 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: -0.72
• LOG S: -2.95
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4