4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-ol

• ChemBase编号: 454773
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: n1c(cc(o1)CC1(CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C26H34N2O3/c1-19(2)21-9-7-20(8-10-21)18-28-13-11-26(29,12-14-28)17-24-16-25(27-31-24)22-5-4-6-23(15-22)30-3/h4-7,15-16,21,29H,1,8-14,17-18H2,2-3H3/t21-/m1/s1
• InChIKey: BJDLJJIXQYENHE-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-ol
• 别名: 1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9517666
• LogD (pH = 7.4): 2.7015595
• Log P: 3.834
• 摩尔折射率: 125.6206 cm^3
• 极化性: 49.397526 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.83
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6