{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[3-(dimethylamino)propyl][3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase ID: 411315
• Molecular Formular: C26H41N5
• Molecular Mass: 423.63724
• Monoisotopic Mass: 423.33619634
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(CCCN(C)C)CCCn2nccc2)CC1
• Canonical SMILES: CN(CCCN(CC1CCN(CC1)C1Cc2c(C1)cccc2)CCCn1cccn1)C
• InChI: InChI=1S/C26H41N5/c1-28(2)13-6-14-29(15-7-17-31-16-5-12-27-31)22-23-10-18-30(19-11-23)26-20-24-8-3-4-9-25(24)21-26/h3-5,8-9,12,16,23,26H,6-7,10-11,13-15,17-22H2,1-2H3
• InChIKey: QYZQAOMDXKORLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[3-(dimethylamino)propyl][3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC Traditional name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[3-(dimethylamino)propyl][3-(pyrazol-1-yl)propyl]amine
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N',N'-dimethyl-N-[3-(1H-pyrazol-1-yl)propyl]-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -6.139887
• LogD (pH = 7.4): -3.0665116
• Log P: 3.1585112
• Molar Refractivity: 143.3469 cm^3
• Polarizability: 50.969204 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.92
• LOG S: -2.99
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 10