1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 379433
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1([C@H]2[C@@H](CN(C(=O)Cc3ccc(cc3)O)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H21NO3S/c1-12-7-9-23-18(12)15-6-8-19(11-16(15)21)17(22)10-13-2-4-14(20)5-3-13/h2-5,7,9,15-16,20-21H,6,8,10-11H2,1H3/t15-,16-/m1/s1
• InChIKey: HGNVKWJMZNDPDQ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
• 别名: (3S*,4R*)-1-[(4-hydroxyphenyl)acetyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Log P: 2.6483803
• 摩尔折射率: 91.0185 cm^3
• 极化性: 34.933697 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.497334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.648337
• LogD (pH = 7.4): 2.6449432

Provided by Chembridge

• Log P: 3.32
• LOG S: -3.88
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2