N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-propylpyrimidine-5-carbonyl)piperidin-3-amine

• ChemBase ID: 523755
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CC(Nc2cc3c(OCCO3)cc2)CCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H26N4O3/c1-2-4-18-17(12-22-14-23-18)21(26)25-8-3-5-16(13-25)24-15-6-7-19-20(11-15)28-10-9-27-19/h6-7,11-12,14,16,24H,2-5,8-10,13H2,1H3
• InChIKey: PPCUCXNDKZCQNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-propylpyrimidine-5-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-propylpyrimidine-5-carbonyl)piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-propyl-5-pyrimidinyl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.8747233
• Log P: 1.8773986
• Molar Refractivity: 107.8649 cm^3
• Polarizability: 40.36133 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7041566

供应商提供(Chembridge)

• Log P: 0.99
• LOG S: -2.83
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1