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

• ChemBase ID: 323041
• Molecular Formular: C28H36N4O
• Molecular Mass: 444.61164
• Monoisotopic Mass: 444.28891179
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1c[nH]nc1c1ccccc1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H36N4O/c1-33-15-14-31(21-26-18-29-30-28(26)23-9-3-2-4-10-23)19-22-8-7-13-32(20-22)27-16-24-11-5-6-12-25(24)17-27/h2-6,9-12,18,22,27H,7-8,13-17,19-21H2,1H3,(H,29,30)
• InChIKey: KCASPGNMRDZHDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7207819
• LogD (pH = 7.4): 1.7696763
• Log P: 4.84668
• Molar Refractivity: 136.6135 cm^3
• Polarizability: 53.831608 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.38
• LOG S: -3.73
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 8