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

• ChemBase编号: 828879
• 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(cc(cc2)OC)O)CC1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C26H27FN2O4/c1-32-22-9-6-19(24(30)16-22)17-29-14-12-18(13-15-29)26(31)28-20-7-10-21(11-8-20)33-25-5-3-2-4-23(25)27/h2-11,16,18,30H,12-15,17H2,1H3,(H,28,31)
• InChIKey: VKWYALOYDNUGQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.215743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4558877
• LogD (pH = 7.4): 3.0452929
• Log P: 3.7428002
• 摩尔折射率: 126.1612 cm^3
• 极化性: 47.90971 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: -4.92
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6