N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 789536
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: N1(CC(=O)NCC(Cc2sccc2)CO)CCC(CC1)c1ccccc1
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H28N2O2S/c24-16-17(13-20-7-4-12-26-20)14-22-21(25)15-23-10-8-19(9-11-23)18-5-2-1-3-6-18/h1-7,12,17,19,24H,8-11,13-16H2,(H,22,25)
• InChIKey: ALYAZXMRJJRHBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.20792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5973671
• LogD (pH = 7.4): 2.2761364
• Log P: 2.6965108
• 摩尔折射率: 106.8912 cm^3
• 极化性: 41.3763 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.69
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8