1-(pyrimidin-2-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-amine

• ChemBase ID: 683264
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: c1(N2CCC(NCc3cc(N4CCCC4)ccc3)CC2)ncccn1
• Canonical SMILES: C1CCN(C1)c1cccc(c1)CNC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H27N5/c1-2-12-24(11-1)19-6-3-5-17(15-19)16-23-18-7-13-25(14-8-18)20-21-9-4-10-22-20/h3-6,9-10,15,18,23H,1-2,7-8,11-14,16H2
• InChIKey: MVYZZONYMYFYTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-amine
• IUPAC Traditional name: 1-(pyrimidin-2-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-amine
• Synonyms: 1-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylbenzyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5321232
• LogD (pH = 7.4): 0.38361678
• Log P: 2.718638
• Molar Refractivity: 103.8355 cm^3
• Polarizability: 38.903484 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -3.27
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5