N-(4-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}phenyl)acetamide

• ChemBase编号: 537315
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2ccc(NC(=O)C)cc2)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C22H26N2O3/c1-16(25)23-19-10-8-18(9-11-19)22(27)24-15-3-2-4-20(24)12-5-17-6-13-21(26)14-7-17/h6-11,13-14,20,26H,2-5,12,15H2,1H3,(H,23,25)
• InChIKey: PFZLIAJTKJDMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}phenyl)acetamide
• IUPAC传统名: N-(4-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}phenyl)acetamide
• 别名: N-[4-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}carbonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.505578
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5731766
• LogD (pH = 7.4): 3.5698469
• Log P: 3.5732195
• 摩尔折射率: 107.5545 cm^3
• 极化性: 40.39648 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -3.93
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5