1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]azepane

• ChemBase ID: 524112
• Molecular Formular: C24H37N3O
• Molecular Mass: 383.57008
• Monoisotopic Mass: 383.29366282
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccccc2)CCC1)N1CCCCCC1
• Canonical SMILES: O=C(N1CCCCCC1)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H37N3O/c28-24(26-14-6-1-2-7-15-26)22-11-8-16-27(20-22)23-12-17-25(18-13-23)19-21-9-4-3-5-10-21/h3-5,9-10,22-23H,1-2,6-8,11-20H2
• InChIKey: LFVDPVYUZWXEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]azepane
• IUPAC Traditional name: 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]azepane
• Synonyms: 3-(1-azepanylcarbonyl)-1'-benzyl-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0918553
• LogD (pH = 7.4): 0.21351765
• Log P: 3.105811
• Molar Refractivity: 116.6383 cm^3
• Polarizability: 45.575344 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: 3.56
• LOG S: -2.13
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4