1-(1-cyclobutanecarbonylpiperidine-4-carbonyl)-4-phenyl-1,4-diazepane

• ChemBase ID: 826328
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C(=O)(N1CCN(c2ccccc2)CCC1)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C22H31N3O2/c26-21(18-6-4-7-18)25-14-10-19(11-15-25)22(27)24-13-5-12-23(16-17-24)20-8-2-1-3-9-20/h1-3,8-9,18-19H,4-7,10-17H2
• InChIKey: WINCWMXFHGFJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclobutanecarbonylpiperidine-4-carbonyl)-4-phenyl-1,4-diazepane
• IUPAC Traditional name: 1-(1-cyclobutanecarbonylpiperidine-4-carbonyl)-4-phenyl-1,4-diazepane
• Synonyms: 1-{[1-(cyclobutylcarbonyl)-4-piperidinyl]carbonyl}-4-phenyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0695765
• LogD (pH = 7.4): 2.1519895
• Log P: 2.1531484
• Molar Refractivity: 107.671 cm^3
• Polarizability: 41.16403 Å^3
• Polar Surface Area: 43.86 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: 2.31
• LOG S: -3.87
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3