1-cyclobutanecarbonyl-4-[1-(2-methylphenyl)piperidin-4-yl]-1,4-diazepane

• ChemBase ID: 542146
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: C(=O)(N1CCN(C2CCN(c3c(C)cccc3)CC2)CCC1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H33N3O/c1-18-6-2-3-9-21(18)24-14-10-20(11-15-24)23-12-5-13-25(17-16-23)22(26)19-7-4-8-19/h2-3,6,9,19-20H,4-5,7-8,10-17H2,1H3
• InChIKey: QGRFNXWRKHLFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-4-[1-(2-methylphenyl)piperidin-4-yl]-1,4-diazepane
• IUPAC Traditional name: 1-cyclobutanecarbonyl-4-[1-(2-methylphenyl)piperidin-4-yl]-1,4-diazepane
• Synonyms: 1-(cyclobutylcarbonyl)-4-[1-(2-methylphenyl)piperidin-4-yl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.0061786636
• LogD (pH = 7.4): 1.7310046
• Log P: 2.9798558
• Molar Refractivity: 108.1658 cm^3
• Polarizability: 41.4154 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: 2.94
• LOG S: -4.3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3