3-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N,N-dimethylaniline

• ChemBase ID: 546393
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cc(N(C)C)ccc1
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1CCCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C20H31N3O/c1-21(2)19-11-6-8-17(16-19)20(24)23-13-7-12-22(14-15-23)18-9-4-3-5-10-18/h6,8,11,16,18H,3-5,7,9-10,12-15H2,1-2H3
• InChIKey: AMMLDNXOPIXPDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N,N-dimethylaniline
• IUPAC Traditional name: 3-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N,N-dimethylaniline
• Synonyms: 3-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]-N,N-dimethylaniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18142256
• LogD (pH = 7.4): 1.3507894
• Log P: 3.0856318
• Molar Refractivity: 101.2881 cm^3
• Polarizability: 38.315292 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.99
• LOG S: -4.16
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3