(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol

• ChemBase编号: 417794
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCC(C(c2cnccc2)O)CC1
• Canonical SMILES: OC(c1cccnc1)C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H29N3O2/c1-20-26(19-31-16-13-23(14-17-31)27(32)25-8-5-15-29-18-25)30-28(33-20)24-11-9-22(10-12-24)21-6-3-2-4-7-21/h2-12,15,18,23,27,32H,13-14,16-17,19H2,1H3
• InChIKey: ZBWZVGRKOIXJFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol
• IUPAC传统名: (1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol
• 别名: (1-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)(3-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.983986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0179834
• LogD (pH = 7.4): 3.7316206
• Log P: 4.154791
• 摩尔折射率: 140.8436 cm^3
• 极化性: 52.364567 Å^3
• 极化表面积: 62.39 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: 3.74
• LOG S: -5.81
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6