1-(2,3-dihydro-1H-inden-2-yl)-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 788450
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: n1c(cc(o1)CC1(CCN(C2Cc3c(C2)cccc3)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H28N2O3/c1-29-22-8-4-7-20(15-22)24-16-23(30-26-24)17-25(28)9-11-27(12-10-25)21-13-18-5-2-3-6-19(18)14-21/h2-8,15-16,21,28H,9-14,17H2,1H3
• InChIKey: DEDVCCWYUQLXSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34567028
• LogD (pH = 7.4): 1.9857686
• Log P: 3.4891715
• 摩尔折射率: 117.9743 cm^3
• 极化性: 46.417458 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.42
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4