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

• ChemBase编号: 505061
• 分子式: C26H27FN2O3
• 平均质量: 434.5025832
• 单一同位素质量: 434.20057095
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2c(ccc(c2)OC)O)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F)O
• InChI: InChI=1S/C26H27FN2O3/c1-32-24-8-9-25(30)21(16-24)17-29-12-10-18(11-13-29)26(31)28-23-7-3-5-20(15-23)19-4-2-6-22(27)14-19/h2-9,14-16,18,30H,10-13,17H2,1H3,(H,28,31)
• InChIKey: QNXRKVGJHFALAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-fluoro-3-biphenylyl)-1-(2-hydroxy-5-methoxybenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.526497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5955602
• LogD (pH = 7.4): 3.2091727
• Log P: 4.15547
• 摩尔折射率: 125.0566 cm^3
• 极化性: 48.522045 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: 4.47
• LOG S: -5.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5