N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 482996
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H30N4O3/c1-30-23-7-5-19(14-20(23)17-29-11-3-9-26-29)16-28-10-2-4-22(18-28)27-21-6-8-24-25(15-21)32-13-12-31-24/h3,5-9,11,14-15,22,27H,2,4,10,12-13,16-18H2,1H3
• InChIKey: ZUMDMKOWPBVQGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.34822136
• LogD (pH = 7.4): 2.1106956
• Log P: 3.1625006
• Molar Refractivity: 137.0313 cm^3
• Polarizability: 47.892693 Å^3
• Polar Surface Area: 60.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.03
• LOG S: -4.9
• Polar Surface Area: 60.78 Å^2
• Rotatable Bonds: 6