4-[(3-methylphenyl)methyl]-1-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1,4-diazepan-5-one

• ChemBase ID: 788722
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N1CCC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CCC1=O)C(=O)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C24H30N4O2/c1-19-6-4-7-20(16-19)17-28-15-14-26(13-10-23(28)29)24(30)21-8-5-12-27(18-21)22-9-2-3-11-25-22/h2-4,6-7,9,11,16,21H,5,8,10,12-15,17-18H2,1H3
• InChIKey: DZRPUYWGCGJFNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methylphenyl)methyl]-1-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(3-methylphenyl)methyl]-1-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1,4-diazepan-5-one
• Synonyms: 4-(3-methylbenzyl)-1-{[1-(2-pyridinyl)-3-piperidinyl]carbonyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8695564
• LogD (pH = 7.4): 2.705594
• Log P: 2.7492776
• Molar Refractivity: 118.5711 cm^3
• Polarizability: 44.983265 Å^3
• Polar Surface Area: 56.75 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: 3.97
• LOG S: -3.63
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4