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

• ChemBase编号: 334197
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: n1c(oc(c1CN1CC(Cc2ccccc2)(CO)CCC1)C)c1sccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nc(oc1C)c1cccs1)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O2S/c1-17-19(23-21(26-17)20-9-5-12-27-20)14-24-11-6-10-22(15-24,16-25)13-18-7-3-2-4-8-18/h2-5,7-9,12,25H,6,10-11,13-16H2,1H3
• InChIKey: ORVKNBWEGUCOOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5776623
• LogD (pH = 7.4): 3.302559
• Log P: 3.8304267
• 摩尔折射率: 119.4115 cm^3
• 极化性: 42.687675 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.09
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6