2-(3-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase ID: 532109
• Molecular Formular: C23H31N3
• Molecular Mass: 349.51234
• Monoisotopic Mass: 349.25179801
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2cc(ccc2)CCN)CCC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H31N3/c24-10-9-19-5-3-6-20(15-19)18-25-11-4-12-26(14-13-25)23-16-21-7-1-2-8-22(21)17-23/h1-3,5-8,15,23H,4,9-14,16-18,24H2
• InChIKey: UCZLPLRREPWUBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}phenyl)ethanamine
• Synonyms: 2-(3-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}phenyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.38458
• LogD (pH = 7.4): -1.3339958
• Log P: 3.3489413
• Molar Refractivity: 111.092 cm^3
• Polarizability: 43.15484 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -3.46
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 5