3-[4-(3-methylphenyl)piperazin-1-yl]-N-(1-propanoylazepan-3-yl)propanamide

• ChemBase ID: 585063
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: N1(C(=O)CC)CC(NC(=O)CCN2CCN(c3cc(ccc3)C)CC2)CCCC1
• Canonical SMILES: CCC(=O)N1CCCCC(C1)NC(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C23H36N4O2/c1-3-23(29)27-11-5-4-8-20(18-27)24-22(28)10-12-25-13-15-26(16-14-25)21-9-6-7-19(2)17-21/h6-7,9,17,20H,3-5,8,10-16,18H2,1-2H3,(H,24,28)
• InChIKey: ONWWLLASCFJNRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-(1-propanoylazepan-3-yl)propanamide
• IUPAC Traditional name: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-(1-propanoylazepan-3-yl)propanamide
• Synonyms: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-(1-propionylazepan-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.806312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10454826
• LogD (pH = 7.4): 1.6658555
• Log P: 2.429768
• Molar Refractivity: 117.8102 cm^3
• Polarizability: 45.18394 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -4.07
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6