3-[4-(3-methylphenyl)piperazin-1-yl]-N-(2-oxoazepan-3-yl)propanamide

• ChemBase ID: 782351
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NC2C(=O)NCCCC2)CC1
• Canonical SMILES: O=C(NC1CCCCNC1=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H30N4O2/c1-16-5-4-6-17(15-16)24-13-11-23(12-14-24)10-8-19(25)22-18-7-2-3-9-21-20(18)26/h4-6,15,18H,2-3,7-14H2,1H3,(H,21,26)(H,22,25)
• InChIKey: WZONVGRFVJBXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-(2-oxoazepan-3-yl)propanamide
• IUPAC Traditional name: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-(2-oxoazepan-3-yl)propanamide
• Synonyms: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-(2-oxo-3-azepanyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.907492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0299854
• LogD (pH = 7.4): 0.74205416
• Log P: 1.5305994
• Molar Refractivity: 103.7716 cm^3
• Polarizability: 39.65999 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.95
• LOG S: -2.62
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5