N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase ID: 652534
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: N1(c2ncccn2)CC(NCc2c(cc3c(c2)CCC3)OC)CCC1
• Canonical SMILES: COc1cc2CCCc2cc1CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H26N4O/c1-25-19-12-16-6-2-5-15(16)11-17(19)13-23-18-7-3-10-24(14-18)20-21-8-4-9-22-20/h4,8-9,11-12,18,23H,2-3,5-7,10,13-14H2,1H3
• InChIKey: WDWJRRSOYUCSCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC Traditional name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• Synonyms: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-(2-pyrimidinyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5205533
• LogD (pH = 7.4): 2.054476
• Log P: 3.512214
• Molar Refractivity: 100.9895 cm^3
• Polarizability: 38.27525 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -4.6
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4