N-[(8-methoxy-2H-chromen-3-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase ID: 641332
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(c2ncccn2)CC(NCC2=Cc3c(OC2)c(OC)ccc3)CCC1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H24N4O2/c1-25-18-7-2-5-16-11-15(14-26-19(16)18)12-23-17-6-3-10-24(13-17)20-21-8-4-9-22-20/h2,4-5,7-9,11,17,23H,3,6,10,12-14H2,1H3
• InChIKey: IZYKMPWJXBTLSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-2H-chromen-3-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC Traditional name: N-[(8-methoxy-2H-chromen-3-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• Synonyms: N-[(8-methoxy-2H-chromen-3-yl)methyl]-1-(2-pyrimidinyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.52612543
• LogD (pH = 7.4): 1.0376964
• Log P: 2.43794
• Molar Refractivity: 102.6855 cm^3
• Polarizability: 38.942406 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -3.85
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4