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

• ChemBase编号: 603561
• 分子式: C26H27FN2O4
• 平均质量: 450.5019832
• 单一同位素质量: 450.19548557
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2c(ccc(c2)OC)O)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F)O
• InChI: InChI=1S/C26H27FN2O4/c1-32-22-10-11-24(30)19(16-22)17-29-14-12-18(13-15-29)26(31)28-20-6-8-21(9-7-20)33-25-5-3-2-4-23(25)27/h2-11,16,18,30H,12-15,17H2,1H3,(H,28,31)
• InChIKey: JRDBTQKVEVDKGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.530084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4438021
• LogD (pH = 7.4): 3.0537653
• Log P: 4.0035524
• 摩尔折射率: 126.1612 cm^3
• 极化性: 47.908806 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.43
• LOG S: -4.89
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6