1-[3-(piperidin-3-yl)benzoyl]-4-(1H-pyrazol-1-ylmethyl)piperidine

• ChemBase ID: 480582
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H28N4O/c26-21(19-5-1-4-18(14-19)20-6-2-9-22-15-20)24-12-7-17(8-13-24)16-25-11-3-10-23-25/h1,3-5,10-11,14,17,20,22H,2,6-9,12-13,15-16H2
• InChIKey: JELJTDWYYWJKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(piperidin-3-yl)benzoyl]-4-(1H-pyrazol-1-ylmethyl)piperidine
• IUPAC Traditional name: 1-[3-(piperidin-3-yl)benzoyl]-4-(pyrazol-1-ylmethyl)piperidine
• Synonyms: 1-(3-piperidin-3-ylbenzoyl)-4-(1H-pyrazol-1-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0636027
• LogD (pH = 7.4): -0.32017392
• Log P: 2.1526
• Molar Refractivity: 115.5162 cm^3
• Polarizability: 39.728863 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -3.03
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4