[1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase编号: 768599
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(C(=O)N2CC(CC=C(C)C)(CO)CCC2)cc(no1)C1CC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1onc(c1)C1CC1)CC=C(C)C
• InChI: InChI=1S/C18H26N2O3/c1-13(2)6-8-18(12-21)7-3-9-20(11-18)17(22)16-10-15(19-23-16)14-4-5-14/h6,10,14,21H,3-5,7-9,11-12H2,1-2H3
• InChIKey: WTFBSXIVHHMDJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• 别名: [1-[(3-cyclopropyl-5-isoxazolyl)carbonyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9946649
• LogD (pH = 7.4): 1.9946654
• Log P: 1.9946654
• 摩尔折射率: 90.228 cm^3
• 极化性: 33.794804 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: 1.24
• LOG S: -2.58
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5