3-phenyl-1-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)propan-1-one

• ChemBase编号: 473457
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(cc(o1)CN1CC(C(=O)CCc2ccccc2)CCC1)c1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1onc(c1)c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-23(12-11-18-7-2-1-3-8-18)19-9-6-14-26(16-19)17-20-15-22(25-28-20)21-10-4-5-13-24-21/h1-5,7-8,10,13,15,19H,6,9,11-12,14,16-17H2
• InChIKey: SVTSKMLUTREZBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)propan-1-one
• IUPAC传统名: 3-phenyl-1-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)propan-1-one
• 别名: 3-phenyl-1-(1-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-3-piperidinyl)-1-propanone

理论计算性质

JChem

• Acid pKa: 19.169542
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.969274
• LogD (pH = 7.4): 3.698102
• Log P: 4.2379947
• 摩尔折射率: 109.2574 cm^3
• 极化性: 43.435394 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.57
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7