{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase ID: 314701
• Molecular Formular: C23H34N4O
• Molecular Mass: 382.54226
• Monoisotopic Mass: 382.27326173
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2[nH]nc(c2)C)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1[nH]nc(c1)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H34N4O/c1-18-12-22(25-24-18)17-26(10-11-28-2)15-19-6-5-9-27(16-19)23-13-20-7-3-4-8-21(20)14-23/h3-4,7-8,12,19,23H,5-6,9-11,13-17H2,1-2H3,(H,24,25)
• InChIKey: MAHBOUIDZHUHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC Traditional name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(5-methyl-2H-pyrazol-3-yl)methyl]amine
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-[(3-methyl-1H-pyrazol-5-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.609153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7259337
• LogD (pH = 7.4): 0.14334501
• Log P: 2.864976
• Molar Refractivity: 116.3183 cm^3
• Polarizability: 44.574905 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -3.75
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7