3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 490927
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N1CCCCCC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N1CCCCCC1
• InChI: InChI=1S/C21H31N3O4/c1-27-18-8-7-16(13-19(18)28-2)15-24-12-9-22-21(26)17(24)14-20(25)23-10-5-3-4-6-11-23/h7-8,13,17H,3-6,9-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: XTDCPZLSMDUPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-one
• Synonyms: 3-[2-(1-azepanyl)-2-oxoethyl]-4-(3,4-dimethoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.930849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6664096
• LogD (pH = 7.4): 1.1723853
• Log P: 1.1847885
• Molar Refractivity: 107.2495 cm^3
• Polarizability: 41.80204 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -1.01
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4