N-[2-methyl-5-({[2-(2-oxopiperidin-1-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase ID: 325037
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: C(=O)(Nc1cc(NC(=O)NCCN2C(=O)CCCC2)ccc1C)C1CCCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C1CCCC1)C)NCCN1CCCCC1=O
• InChI: InChI=1S/C21H30N4O3/c1-15-9-10-17(14-18(15)24-20(27)16-6-2-3-7-16)23-21(28)22-11-13-25-12-5-4-8-19(25)26/h9-10,14,16H,2-8,11-13H2,1H3,(H,24,27)(H2,22,23,28)
• InChIKey: DPRRTQSAUHVYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-5-({[2-(2-oxopiperidin-1-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[2-methyl-5-({[2-(2-oxopiperidin-1-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• Synonyms: N-{2-methyl-5-[({[2-(2-oxopiperidin-1-yl)ethyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 110.7864 cm^3
• Polarizability: 41.17183 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.4683
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4382625
• LogD (pH = 7.4): 2.4382622
• Log P: 2.4382625

供应商提供(Chembridge)

• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 3
• Log P: 2.74
• LOG S: -4.36