(3S,4R)-1-(4-ethoxybenzoyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 535423
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: N1(C(=O)c2ccc(cc2)OCC)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C19H23NO3S/c1-3-23-15-6-4-14(5-7-15)19(22)20-10-8-16(17(21)12-20)18-13(2)9-11-24-18/h4-7,9,11,16-17,21H,3,8,10,12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: DTPCKYSBRFHOEO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-ethoxybenzoyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(4-ethoxybenzoyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-(4-ethoxybenzoyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1709168
• LogD (pH = 7.4): 3.170917
• Log P: 3.170917
• 摩尔折射率: 96.198 cm^3
• 极化性: 36.628727 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.4
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4