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

• ChemBase编号: 846959
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(C(=O)N2CC(CC=C(C)C)(CO)CCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)(CO)CC=C(C)C
• InChI: InChI=1S/C18H28N2O3/c1-4-6-15-11-16(19-23-15)17(22)20-10-5-8-18(12-20,13-21)9-7-14(2)3/h7,11,21H,4-6,8-10,12-13H2,1-3H3
• InChIKey: KOMMZWFXFBSFNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7160006
• LogD (pH = 7.4): 2.7160006
• Log P: 2.7160006
• 摩尔折射率: 92.2625 cm^3
• 极化性: 34.51894 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.17
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6