4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 343546
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(OC)ccc3)CC2)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C22H23N3O4/c1-28-17-5-3-4-15(10-17)13-24-8-9-25(14-21(24)26)22(27)20-12-16-11-18(29-2)6-7-19(16)23-20/h3-7,10-12,23H,8-9,13-14H2,1-2H3
• InChIKey: HBWGMUWPJHFDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 1-(3-methoxybenzyl)-4-[(5-methoxy-1H-indol-2-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.641914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6459998
• LogD (pH = 7.4): 1.6459976
• Log P: 1.6459998
• Molar Refractivity: 109.164 cm^3
• Polarizability: 42.68156 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -3.48
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 3