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

• ChemBase编号: 595086
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: n1c(occ1CN1CCC(C(c2sccc2)O)CC1)C(C)C
• Canonical SMILES: CC(c1occ(n1)CN1CCC(CC1)C(c1cccs1)O)C
• InChI: InChI=1S/C17H24N2O2S/c1-12(2)17-18-14(11-21-17)10-19-7-5-13(6-8-19)16(20)15-4-3-9-22-15/h3-4,9,11-13,16,20H,5-8,10H2,1-2H3
• InChIKey: AOOMNCLKMVYATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: {1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: {1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}(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): 1.5261085
• LogD (pH = 7.4): 2.695932
• Log P: 2.7803745
• 摩尔折射率: 88.145 cm^3
• 极化性: 34.31049 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: 1.76
• LOG S: -2.03
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5