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

• ChemBase编号: 361504
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H25NO3/c1-16(24)18-9-11-19(12-10-18)22(26)23-14-3-2-6-20(23)13-8-17-5-4-7-21(25)15-17/h4-5,7,9-12,15,20,25H,2-3,6,8,13-14H2,1H3
• InChIKey: KWZYFRWNDGVEEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.465649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8931098
• LogD (pH = 7.4): 3.8894608
• Log P: 3.8931565
• 摩尔折射率: 103.0943 cm^3
• 极化性: 39.253113 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: 3.09
• LOG S: -3.82
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5