N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase ID: 492474
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(N2CCC(NCC3c4c(CCO3)cccc4)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C22H30N4O/c1-2-5-18-14-23-16-25-22(18)26-11-8-19(9-12-26)24-15-21-20-7-4-3-6-17(20)10-13-27-21/h3-4,6-7,14,16,19,21,24H,2,5,8-13,15H2,1H3
• InChIKey: LQUHFDXFCYUTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
• Synonyms: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Log P: 3.575707
• Molar Refractivity: 110.4999 cm^3
• Polarizability: 41.972958 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27347583
• LogD (pH = 7.4): 1.5525873

供应商提供(Chembridge)

• Log P: 3.27
• LOG S: -3.66
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1