N-[2-(3-phenylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 704749
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c26-21(20-18-10-4-5-11-19(18)23-24-20)22-12-14-25-13-6-9-17(15-25)16-7-2-1-3-8-16/h1-3,7-8,17H,4-6,9-15H2,(H,22,26)(H,23,24)
• InChIKey: YFKXQHKXXRIAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-phenylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[2-(3-phenylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• Synonyms: N-[2-(3-phenylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.05656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.74095446
• LogD (pH = 7.4): 2.5139446
• Log P: 3.3217318
• Molar Refractivity: 105.5899 cm^3
• Polarizability: 39.66445 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -3.88
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5