1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 387039
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CN1CCCCC1C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C25H26FN3O3/c1-31-24-12-7-18(15-22(24)26)17-29-14-3-2-6-23(29)25(30)28-19-8-10-20(11-9-19)32-21-5-4-13-27-16-21/h4-5,7-13,15-16,23H,2-3,6,14,17H2,1H3,(H,28,30)
• InChIKey: UPURLDBLQUIESX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.690821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.071519
• LogD (pH = 7.4): 4.1049895
• Log P: 4.1568956
• 摩尔折射率: 121.6134 cm^3
• 极化性: 46.406284 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 4.73
• LOG S: -4.27
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6