1-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)azepane

• ChemBase ID: 694943
• Molecular Formular: C25H39N3O
• Molecular Mass: 397.59666
• Monoisotopic Mass: 397.30931288
• SMILES: C(=O)(N1CCCCCC1)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCCCCC1)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H39N3O/c1-21-8-4-5-9-23(21)20-26-16-12-24(13-17-26)27-18-10-22(11-19-27)25(29)28-14-6-2-3-7-15-28/h4-5,8-9,22,24H,2-3,6-7,10-20H2,1H3
• InChIKey: QFAUZNOONDOKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)azepane
• IUPAC Traditional name: 1-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)azepane
• Synonyms: 4-(1-azepanylcarbonyl)-1'-(2-methylbenzyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8349859
• LogD (pH = 7.4): 0.69687027
• Log P: 3.463325
• Molar Refractivity: 121.8335 cm^3
• Polarizability: 47.341595 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -2.41
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4