1-cyclohexyl-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 772787
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCN1C1CCCCC1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c26-22(20-12-7-15-25(20)17-8-2-1-3-9-17)24-19-11-4-5-13-21(19)27-18-10-6-14-23-16-18/h4-6,10-11,13-14,16-17,20H,1-3,7-9,12,15H2,(H,24,26)
• InChIKey: QSWGTELULQXTEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.799914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0350839
• LogD (pH = 7.4): 2.8519936
• Log P: 3.8020937
• 摩尔折射率: 106.7344 cm^3
• 极化性: 41.284065 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.06
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5