{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](2-methoxyethyl)amine

• ChemBase ID: 822529
• Molecular Formular: C26H33FN4O
• Molecular Mass: 436.5648232
• Monoisotopic Mass: 436.26383992
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1nc2c([nH]1)cc(cc2)F)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H33FN4O/c1-32-12-11-30(18-26-28-24-9-8-22(27)15-25(24)29-26)16-19-5-4-10-31(17-19)23-13-20-6-2-3-7-21(20)14-23/h2-3,6-9,15,19,23H,4-5,10-14,16-18H2,1H3,(H,28,29)
• InChIKey: JSZRNQBPFICSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](2-methoxyethyl)amine
• IUPAC Traditional name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](2-methoxyethyl)amine
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-methoxyethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.122543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33703265
• LogD (pH = 7.4): 1.3479099
• Log P: 3.7405353
• Molar Refractivity: 126.6158 cm^3
• Polarizability: 49.97032 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: 4.12
• LOG S: -3.99
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7