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

• ChemBase ID: 756730
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1(c(CN2CC(Nc3cc4c(OCCO4)cc3)CCC2)cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1CCCC(C1)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)12-25-15-22-11-19(25)14-24-7-3-4-18(13-24)23-17-5-6-20-21(10-17)27-9-8-26-20/h5-6,10-11,15-16,18,23H,3-4,7-9,12-14H2,1-2H3
• InChIKey: DASGFGLCPTUNGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29322258
• LogD (pH = 7.4): 1.8767099
• Log P: 2.437349
• Molar Refractivity: 108.5253 cm^3
• Polarizability: 41.31287 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -2.45
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 6