1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 529007
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: N1(C(=O)Cc2cscc2)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Cc1cscc1)Cc1ccccc1
• InChI: InChI=1S/C19H23NO2S/c21-18(12-15-4-2-1-3-5-15)17-6-9-20(10-7-17)19(22)13-16-8-11-23-14-16/h1-5,8,11,14,17-18,21H,6-7,9-10,12-13H2
• InChIKey: WEQJEZQNRRDHJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 2-phenyl-1-[1-(3-thienylacetyl)-4-piperidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8834074
• LogD (pH = 7.4): 2.8834074
• Log P: 2.8834074
• 摩尔折射率: 93.6671 cm^3
• 极化性: 36.163208 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.03
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5