2-(3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}phenoxy)acetamide

• ChemBase编号: 826827
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C20H24N2O3S/c21-19(23)14-25-17-7-3-5-15(13-17)20(24)22-11-2-1-6-16(22)9-10-18-8-4-12-26-18/h3-5,7-8,12-13,16H,1-2,6,9-11,14H2,(H2,21,23)
• InChIKey: GTDLBVMYOOFNLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}phenoxy)acetamide
• 别名: 2-[3-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.028859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.065325
• LogD (pH = 7.4): 3.0653253
• Log P: 3.0653253
• 摩尔折射率: 102.1245 cm^3
• 极化性: 39.150486 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.32
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 7