4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-ol

• ChemBase编号: 485987
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: n1(c(CN2CCC(Cc3cc(no3)c3ccccc3)(CC2)O)ccc1)c1ncccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1cccn1c1ccccn1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C25H26N4O2/c30-25(18-22-17-23(27-31-22)20-7-2-1-3-8-20)11-15-28(16-12-25)19-21-9-6-14-29(21)24-10-4-5-13-26-24/h1-10,13-14,17,30H,11-12,15-16,18-19H2
• InChIKey: OKUHSTDJWRUAJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2091851
• LogD (pH = 7.4): 2.9491665
• Log P: 3.516831
• 摩尔折射率: 131.5628 cm^3
• 极化性: 47.51474 Å^3
• 极化表面积: 67.32 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: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.48
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 6