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

• ChemBase编号: 402777
• 分子式: C26H27FN2O3
• 平均质量: 434.5025832
• 单一同位素质量: 434.20057095
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C26H27FN2O3/c1-31-23-6-4-5-19(17-23)18-29-15-13-20(14-16-29)26(30)28-21-9-11-22(12-10-21)32-25-8-3-2-7-24(25)27/h2-12,17,20H,13-16,18H2,1H3,(H,28,30)
• InChIKey: IREJGIFRNDUYFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-(3-methoxybenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.020636
• LogD (pH = 7.4): 3.7694433
• Log P: 4.907373
• 摩尔折射率: 124.1803 cm^3
• 极化性: 47.297443 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.97
• LOG S: -5.26
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6