1-(3-methylbut-2-en-1-yl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 527301
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: n1c(cc(o1)CC1(CCN(CC=C(C)C)CC1)O)c1ccccc1
• Canonical SMILES: CC(=CCN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H26N2O2/c1-16(2)8-11-22-12-9-20(23,10-13-22)15-18-14-19(21-24-18)17-6-4-3-5-7-17/h3-8,14,23H,9-13,15H2,1-2H3
• InChIKey: KJQQUWLKTODGCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbut-2-en-1-yl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-(3-methylbut-2-en-1-yl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-(3-methyl-2-buten-1-yl)-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21714418
• LogD (pH = 7.4): 1.9906855
• Log P: 2.895299
• 摩尔折射率: 98.2819 cm^3
• 极化性: 38.64793 Å^3
• 极化表面积: 49.5 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: 2.93
• LOG S: -4.46
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5