1-(3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase编号: 757787
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)c1cc(C(=O)C)ccc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H25NO3/c1-16(24)18-5-4-6-19(15-18)22(26)23-14-3-2-7-20(23)11-8-17-9-12-21(25)13-10-17/h4-6,9-10,12-13,15,20,25H,2-3,7-8,11,14H2,1H3
• InChIKey: LXDOILLRRHXFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}phenyl)ethanone
• 别名: 1-[3-({2-[2-(4-hydroxyphenyl)ethyl]-1-piperidinyl}carbonyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 9.505602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8931139
• LogD (pH = 7.4): 3.889784
• Log P: 3.8931565
• 摩尔折射率: 103.0943 cm^3
• 极化性: 39.25265 Å^3
• 极化表面积: 57.61 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: 1
• Log P: 2.93
• LOG S: -3.69
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5