N-cyclopentyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-4-oxobutanamide

• ChemBase ID: 553636
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H30N4O2/c1-16-5-4-10-21-18(16)15-23-11-13-24(14-12-23)20(26)9-8-19(25)22-17-6-2-3-7-17/h4-5,10,17H,2-3,6-9,11-15H2,1H3,(H,22,25)
• InChIKey: CHTCFTXDSKLRLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-4-oxobutanamide
• IUPAC Traditional name: N-cyclopentyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-4-oxobutanamide
• Synonyms: N-cyclopentyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.730351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39050102
• LogD (pH = 7.4): 0.947426
• Log P: 0.9621754
• Molar Refractivity: 101.3095 cm^3
• Polarizability: 39.4616 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.76
• LOG S: -2.02
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6