1-(9H-fluoren-2-ylmethyl)-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 646597
• Molecular Formular: C25H25N3O
• Molecular Mass: 383.4855
• Monoisotopic Mass: 383.19976244
• SMILES: N1(C(=O)CCN(Cc2cc3c(c4c(C3)cccc4)cc2)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccncc1)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C25H25N3O/c29-25-9-12-27(13-14-28(25)18-19-7-10-26-11-8-19)17-20-5-6-24-22(15-20)16-21-3-1-2-4-23(21)24/h1-8,10-11,15H,9,12-14,16-18H2
• InChIKey: ZHJKUSHPXMXTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9H-fluoren-2-ylmethyl)-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(9H-fluoren-2-ylmethyl)-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• Synonyms: 1-(9H-fluoren-2-ylmethyl)-4-(4-pyridinylmethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.70931
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0139372
• LogD (pH = 7.4): 2.8243618
• Log P: 3.3710976
• Molar Refractivity: 116.3024 cm^3
• Polarizability: 45.968044 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.9
• LOG S: -3.12
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4