2-(3-phenylpiperidin-1-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide

• ChemBase ID: 631030
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H28N4O/c26-20(22-16-21(9-10-21)17-25-13-5-11-23-25)15-24-12-4-8-19(14-24)18-6-2-1-3-7-18/h1-3,5-7,11,13,19H,4,8-10,12,14-17H2,(H,22,26)
• InChIKey: LLVOYDUHWBJEMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpiperidin-1-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide
• IUPAC Traditional name: 2-(3-phenylpiperidin-1-yl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide
• Synonyms: 2-(3-phenyl-1-piperidinyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0792228
• LogD (pH = 7.4): 1.7757564
• Log P: 2.231519
• Molar Refractivity: 114.3151 cm^3
• Polarizability: 40.031765 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -4.21
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7