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

• ChemBase编号: 558138
• 分子式: C20H25NO2S
• 平均质量: 343.483
• 单一同位素质量: 343.16060005
• SMILES: N1(C(=O)CCc2sccc2)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CCc1cccs1)Cc1ccccc1
• InChI: InChI=1S/C20H25NO2S/c22-19(15-16-5-2-1-3-6-16)17-10-12-21(13-11-17)20(23)9-8-18-7-4-14-24-18/h1-7,14,17,19,22H,8-13,15H2
• InChIKey: VVGLPZKFYOWIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: 2-phenyl-1-{1-[3-(2-thienyl)propanoyl]-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): 3.4604154
• LogD (pH = 7.4): 3.4604154
• Log P: 3.4604154
• 摩尔折射率: 98.2062 cm^3
• 极化性: 38.00696 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.57
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6