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

• ChemBase编号: 680851
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c1(nc(c(o1)C)CN1CCC(C(c2cnccc2)O)CC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1oc(c(n1)CN1CCC(CC1)C(c1cccnc1)O)C
• InChI: InChI=1S/C25H31N3O3/c1-16-13-23(30-4)17(2)12-21(16)25-27-22(18(3)31-25)15-28-10-7-19(8-11-28)24(29)20-6-5-9-26-14-20/h5-6,9,12-14,19,24,29H,7-8,10-11,15H2,1-4H3
• InChIKey: ONTVEMDGIZMLOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol
• IUPAC传统名: (1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol
• 别名: (1-{[2-(4-methoxy-2,5-dimethylphenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2336708
• LogD (pH = 7.4): 2.9494646
• Log P: 3.376737
• 摩尔折射率: 132.253 cm^3
• 极化性: 47.389366 Å^3
• 极化表面积: 71.62 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: 2.56
• LOG S: -4.71
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5