N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine

• ChemBase ID: 841591
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(nc(nc(c1)CC)C)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H26N4O2/c1-3-15-12-20(22-14(2)21-15)24-8-4-5-17(13-24)23-16-6-7-18-19(11-16)26-10-9-25-18/h6-7,11-12,17,23H,3-5,8-10,13H2,1-2H3
• InChIKey: RGVDSXIHUNGHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methyl-4-pyrimidinyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9738401
• LogD (pH = 7.4): 3.347938
• Log P: 3.45463
• Molar Refractivity: 103.7586 cm^3
• Polarizability: 38.566242 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.83
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4