(3S,4R)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 525383
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: c1(nc(c(o1)C)CN1C[C@H]([C@H](c2c(ccs2)C)CC1)O)c1c(C)cccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C22H26N2O2S/c1-14-6-4-5-7-17(14)22-23-19(16(3)26-22)12-24-10-8-18(20(25)13-24)21-15(2)9-11-27-21/h4-7,9,11,18,20,25H,8,10,12-13H2,1-3H3/t18-,20-/m1/s1
• InChIKey: BDFXHIPOYVIFQX-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.351773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2940345
• LogD (pH = 7.4): 3.96681
• Log P: 4.376301
• 摩尔折射率: 120.1368 cm^3
• 极化性: 42.495956 Å^3
• 极化表面积: 49.5 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: 3.83
• LOG S: -4.25
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4