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

• ChemBase编号: 358799
• 分子式: C22H26N2O2S2
• 平均质量: 414.58404
• 单一同位素质量: 414.14357008
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)C(c1cccs1)O)C
• InChI: InChI=1S/C22H26N2O2S2/c1-15-19(23-22(26-15)17-5-7-18(27-2)8-6-17)14-24-11-9-16(10-12-24)21(25)20-4-3-13-28-20/h3-8,13,16,21,25H,9-12,14H2,1-2H3
• InChIKey: OWHREKHKNWLUPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-yl](thiophen-2-yl)methanol
• IUPAC传统名: [1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-yl](thiophen-2-yl)methanol
• 别名: [1-({5-methyl-2-[4-(methylthio)phenyl]-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): 2.3480268
• LogD (pH = 7.4): 3.9530134
• Log P: 4.2663364
• 摩尔折射率: 127.5131 cm^3
• 极化性: 45.779602 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: 3.82
• LOG S: -5.34
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5