1-[(4-chlorophenyl)methyl]-5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-2-one

• ChemBase ID: 441004
• Molecular Formular: C23H26ClN3O4
• Molecular Mass: 443.92324
• Monoisotopic Mass: 443.16118401
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(C(=O)c3occc3)CCC2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C23H26ClN3O4/c24-19-7-4-17(5-8-19)15-27-16-18(6-9-21(27)28)22(29)25-10-2-11-26(13-12-25)23(30)20-3-1-14-31-20/h1,3-5,7-8,14,18H,2,6,9-13,15-16H2
• InChIKey: RSGGZOLLTOZGPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• Synonyms: 1-(4-chlorobenzyl)-5-{[4-(2-furoyl)-1,4-diazepan-1-yl]carbonyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4846088
• LogD (pH = 7.4): 1.4846095
• Log P: 1.4846095
• Molar Refractivity: 117.1226 cm^3
• Polarizability: 44.61711 Å^3
• Polar Surface Area: 74.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -2.41
• Polar Surface Area: 74.07 Å^2
• Rotatable Bonds: 4