N-cyclopentyl-N'-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}butanediamide

• ChemBase ID: 738429
• Molecular Formular: C17H31N3O3
• Molecular Mass: 325.44634
• Monoisotopic Mass: 325.23654187
• SMILES: N1(CC(CNC(=O)CCC(=O)NC2CCCC2)CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)CNC(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C17H31N3O3/c21-11-10-20-9-3-4-14(13-20)12-18-16(22)7-8-17(23)19-15-5-1-2-6-15/h14-15,21H,1-13H2,(H,18,22)(H,19,23)
• InChIKey: ZTTGOPVTJQALDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}butanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}succinamide
• Synonyms: N-cyclopentyl-N'-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256911
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4388225
• LogD (pH = 7.4): -1.7529292
• Log P: -0.3714526
• Molar Refractivity: 89.8506 cm^3
• Polarizability: 35.163063 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.13
• LOG S: -3.0
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8