N-[2-(dimethylamino)ethyl]-3-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 528745
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: n1(nccc1)c1ccc(CN2CCC(CCC(=O)NCCN(C)C)CC2)cc1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C22H33N5O/c1-25(2)17-13-23-22(28)9-6-19-10-15-26(16-11-19)18-20-4-7-21(8-5-20)27-14-3-12-24-27/h3-5,7-8,12,14,19H,6,9-11,13,15-18H2,1-2H3,(H,23,28)
• InChIKey: XWKRMLFYVJDHTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-(1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-{1-[4-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.117407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.0894623
• LogD (pH = 7.4): -0.94891214
• Log P: 2.14212
• Molar Refractivity: 115.2584 cm^3
• Polarizability: 44.89406 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -2.96
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 8