N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-amine

• ChemBase ID: 637838
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c1(ncc(s1)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CN1CCCC(C1)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H26N4O2S/c1-22(2)19-20-11-16(26-19)13-23-7-3-4-15(12-23)21-14-5-6-17-18(10-14)25-9-8-24-17/h5-6,10-11,15,21H,3-4,7-9,12-13H2,1-2H3
• InChIKey: LGAKYYQQPDOXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2106096
• LogD (pH = 7.4): 1.9817406
• Log P: 2.7513647
• Molar Refractivity: 105.9465 cm^3
• Polarizability: 39.817753 Å^3
• Polar Surface Area: 49.86 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: 3.33
• LOG S: -4.04
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 4