N-cyclopentyl-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 625848
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NC1CCCC1
• InChI: InChI=1S/C20H29N3O4/c1-26-17-8-7-14(11-18(17)27-2)13-23-10-9-21-20(25)16(23)12-19(24)22-15-5-3-4-6-15/h7-8,11,15-16H,3-6,9-10,12-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: WDWMRUREGOTZBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-cyclopentyl-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-cyclopentyl-2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.861344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5490657
• LogD (pH = 7.4): 1.0102648
• Log P: 1.0208795
• Molar Refractivity: 102.023 cm^3
• Polarizability: 39.964806 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.03
• LOG S: -1.5
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5