1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 393579
• 分子式: C23H22FN3O2
• 平均质量: 391.4380832
• 单一同位素质量: 391.16960518
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccc(cc1)F)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H22FN3O2/c24-18-11-9-17(10-12-18)16-27-14-4-7-21(27)23(28)26-20-6-1-2-8-22(20)29-19-5-3-13-25-15-19/h1-3,5-6,8-13,15,21H,4,7,14,16H2,(H,26,28)
• InChIKey: BDWQRTLAWAOLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.798272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5794845
• LogD (pH = 7.4): 3.7867355
• Log P: 3.8699982
• 摩尔折射率: 110.5492 cm^3
• 极化性: 42.043865 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.72
• LOG S: -4.22
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6