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

• ChemBase编号: 503953
• 分子式: C25H26N2O2S
• 平均质量: 418.55114
• 单一同位素质量: 418.17149908
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)C(c1cccs1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H26N2O2S/c1-17-22(16-27-12-10-19(11-13-27)24(28)23-7-4-14-30-23)26-25(29-17)21-9-8-18-5-2-3-6-20(18)15-21/h2-9,14-15,19,24,28H,10-13,16H2,1H3
• InChIKey: GRMDQSRIYWEOKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: (1-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7146745
• LogD (pH = 7.4): 4.31714
• Log P: 4.627596
• 摩尔折射率: 131.2044 cm^3
• 极化性: 48.431625 Å^3
• 极化表面积: 49.5 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: 1
• Log P: 4.39
• LOG S: -5.77
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5