1-(5-propyl-1,2-oxazole-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 829493
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C17H21N3O3/c1-2-4-14-11-15(19-23-14)16(21)20-9-6-17(22,7-10-20)13-5-3-8-18-12-13/h3,5,8,11-12,22H,2,4,6-7,9-10H2,1H3
• InChIKey: BKURREFZHLPGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-propyl-1,2-oxazole-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-(5-propyl-1,2-oxazole-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(5-propyl-3-isoxazolyl)carbonyl]-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.785527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88243496
• LogD (pH = 7.4): 0.93617374
• Log P: 0.93691534
• 摩尔折射率: 86.3441 cm^3
• 极化性: 32.425255 Å^3
• 极化表面积: 79.46 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: 1
• Log P: -0.33
• LOG S: -2.53
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4