1-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 503950
• 分子式: C26H27ClN2O3
• 平均质量: 450.95718
• 单一同位素质量: 450.17102041
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2c(ccc(c2)Cl)O)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C26H27ClN2O3/c1-32-22-6-4-5-19(16-22)23-7-2-3-8-24(23)28-26(31)18-11-13-29(14-12-18)17-20-15-21(27)9-10-25(20)30/h2-10,15-16,18,30H,11-14,17H2,1H3,(H,28,31)
• InChIKey: PKTGFRYDOPAGQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(5-chloro-2-hydroxybenzyl)-N-(3'-methoxy-2-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.692975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4111135
• LogD (pH = 7.4): 4.0368166
• Log P: 4.306999
• 摩尔折射率: 129.645 cm^3
• 极化性: 50.737885 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: 4.11
• LOG S: -5.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5