1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 786605
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: n1c(cc(o1)CC1(CCN(Cc2c(cc3c(c2)CCC3)OC)CC1)O)c1ccccc1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C26H30N2O3/c1-30-25-15-21-9-5-8-20(21)14-22(25)18-28-12-10-26(29,11-13-28)17-23-16-24(27-31-23)19-6-3-2-4-7-19/h2-4,6-7,14-16,29H,5,8-13,17-18H2,1H3
• InChIKey: DGRJNJKNJPKEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7877966
• LogD (pH = 7.4): 3.5282989
• Log P: 4.10854
• 摩尔折射率: 123.1207 cm^3
• 极化性: 48.25769 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: 3.95
• LOG S: -5.78
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5