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

• ChemBase编号: 819869
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: n1c(cc(o1)CC1(CCN(CC2CC=CCC2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C23H30N2O3/c1-27-20-9-5-8-19(14-20)22-15-21(28-24-22)16-23(26)10-12-25(13-11-23)17-18-6-3-2-4-7-18/h2-3,5,8-9,14-15,18,26H,4,6-7,10-13,16-17H2,1H3
• InChIKey: IJNIAUNXGXVNHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25314918
• LogD (pH = 7.4): 1.0417341
• Log P: 3.1287432
• 摩尔折射率: 112.4885 cm^3
• 极化性: 44.10037 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.72
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5