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

• ChemBase ID: 759377
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C22H33N5O/c1-26(2)15-12-23-21(28)9-8-18-10-13-27(14-11-18)17-20-16-24-25-22(20)19-6-4-3-5-7-19/h3-7,16,18H,8-15,17H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: WRTCOEVHRZRSAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46637
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7745025
• LogD (pH = 7.4): -0.5232307
• Log P: 2.3935611
• Molar Refractivity: 115.3483 cm^3
• Polarizability: 45.589905 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -2.18
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 8