1-[(3-chloro-4-hydroxyphenyl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 388636
• 分子式: C26H27ClN2O3
• 平均质量: 450.95718
• 单一同位素质量: 450.17102041
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2cc(c(cc2)O)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C26H27ClN2O3/c1-32-21-11-9-19(10-12-21)22-6-2-3-7-24(22)28-26(31)20-5-4-14-29(17-20)16-18-8-13-25(30)23(27)15-18/h2-3,6-13,15,20,30H,4-5,14,16-17H2,1H3,(H,28,31)
• InChIKey: RFLFASDGHWWOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-4-hydroxyphenyl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-chloro-4-hydroxyphenyl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(3-chloro-4-hydroxybenzyl)-N-(4'-methoxy-2-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.637246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9199681
• LogD (pH = 7.4): 4.566497
• Log P: 4.736862
• 摩尔折射率: 129.491 cm^3
• 极化性: 50.76172 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.63
• LOG S: -5.3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5