1-[1-(3-phenylpropyl)piperidin-4-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 639647
• Molecular Formular: C25H37N5O
• Molecular Mass: 423.59418
• Monoisotopic Mass: 423.29981083
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCCn2nccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C25H37N5O/c31-25(26-14-21-30-16-5-13-27-30)23-9-19-29(20-10-23)24-11-17-28(18-12-24)15-4-8-22-6-2-1-3-7-22/h1-3,5-7,13,16,23-24H,4,8-12,14-15,17-21H2,(H,26,31)
• InChIKey: WZYPPQQEKMKQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-phenylpropyl)piperidin-4-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(3-phenylpropyl)piperidin-4-yl]-N-[2-(pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1'-(3-phenylpropyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.632015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.096709
• LogD (pH = 7.4): -0.5789959
• Log P: 2.3941035
• Molar Refractivity: 137.501 cm^3
• Polarizability: 48.9338 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: 1.66
• LOG S: -3.92
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 9