[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol

• ChemBase编号: 534560
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(C(=O)N2CCC(C(c3sccc3)O)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCC(CC1)C(c1cccs1)O)C
• InChI: InChI=1S/C17H22N2O3S/c1-3-14-18-11(2)16(22-14)17(21)19-8-6-12(7-9-19)15(20)13-5-4-10-23-13/h4-5,10,12,15,20H,3,6-9H2,1-2H3
• InChIKey: XAODVLBRUXFDPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.816727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5638827
• LogD (pH = 7.4): 1.5638832
• Log P: 1.5638834
• 摩尔折射率: 88.8908 cm^3
• 极化性: 33.76502 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.11
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4