1-(5-chloropyridine-3-carbonyl)-4-cyclohexyl-1,4-diazepane

• ChemBase ID: 457329
• Molecular Formular: C17H24ClN3O
• Molecular Mass: 321.84496
• Monoisotopic Mass: 321.16079008
• SMILES: C(=O)(c1cc(Cl)cnc1)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C17H24ClN3O/c18-15-11-14(12-19-13-15)17(22)21-8-4-7-20(9-10-21)16-5-2-1-3-6-16/h11-13,16H,1-10H2
• InChIKey: LWQNLWIGVRUGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridine-3-carbonyl)-4-cyclohexyl-1,4-diazepane
• IUPAC Traditional name: 1-(5-chloropyridine-3-carbonyl)-4-cyclohexyl-1,4-diazepane
• Synonyms: 1-[(5-chloro-3-pyridinyl)carbonyl]-4-cyclohexyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.79297966
• LogD (pH = 7.4): 0.83735985
• Log P: 2.3639603
• Molar Refractivity: 89.5074 cm^3
• Polarizability: 34.47832 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -3.82
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2