1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 540498
• 分子式: C25H26FN3O2
• 平均质量: 419.4912432
• 单一同位素质量: 419.20090531
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCC(Cc2cc(no2)c2ccccc2)(CC1)O
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C25H26FN3O2/c1-17-21-13-19(26)7-8-22(21)27-24(17)16-29-11-9-25(30,10-12-29)15-20-14-23(28-31-20)18-5-3-2-4-6-18/h2-8,13-14,27,30H,9-12,15-16H2,1H3
• InChIKey: ZFYNHACDEOKSKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.292278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5077193
• LogD (pH = 7.4): 3.2665598
• Log P: 3.9334123
• 摩尔折射率: 119.9979 cm^3
• 极化性: 47.713406 Å^3
• 极化表面积: 65.29 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: 2
• Log P: 3.77
• LOG S: -6.12
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 5