1-(5-propyl-1,2-oxazole-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 604140
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)CCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H27N3O3/c1-2-6-14-11-15(18-23-14)16(21)20-10-5-7-17(22,13-20)12-19-8-3-4-9-19/h11,22H,2-10,12-13H2,1H3
• InChIKey: IHGHZQWZNLWZAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-propyl-1,2-oxazole-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(5-propyl-1,2-oxazole-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(5-propylisoxazol-3-yl)carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9745972
• LogD (pH = 7.4): -0.48150122
• Log P: 1.3119596
• 摩尔折射率: 89.2277 cm^3
• 极化性: 33.737717 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.14
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5