[1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-propylpiperidin-3-yl]methanol

• ChemBase编号: 562992
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCC)cc(no1)C1CC1
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1onc(c1)C1CC1
• InChI: InChI=1S/C16H24N2O3/c1-2-6-16(11-19)7-3-8-18(10-16)15(20)14-9-13(17-21-14)12-4-5-12/h9,12,19H,2-8,10-11H2,1H3
• InChIKey: ICRQHIMLPZEFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-propylpiperidin-3-yl]methanol
• IUPAC传统名: [1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-propylpiperidin-3-yl]methanol
• 别名: {1-[(3-cyclopropyl-5-isoxazolyl)carbonyl]-3-propyl-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6686566
• LogD (pH = 7.4): 1.6686571
• Log P: 1.6686572
• 摩尔折射率: 80.2284 cm^3
• 极化性: 30.371918 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.79
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5