N-(2-phenylethyl)-1-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 490241
• Molecular Formular: C25H37N5O
• Molecular Mass: 423.59418
• Monoisotopic Mass: 423.29981083
• SMILES: N1(C2CCN(CC2)CCCn2nccc2)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCn1cccn1)NCCc1ccccc1
• InChI: InChI=1S/C25H37N5O/c31-25(26-14-8-22-6-2-1-3-7-22)23-9-20-29(21-10-23)24-11-18-28(19-12-24)15-5-17-30-16-4-13-27-30/h1-4,6-7,13,16,23-24H,5,8-12,14-15,17-21H2,(H,26,31)
• InChIKey: FOMFHWDMVSAGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.009197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4046555
• LogD (pH = 7.4): -0.88647187
• Log P: 2.0094948
• Molar Refractivity: 137.7654 cm^3
• Polarizability: 48.92938 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: 1.2
• LOG S: -3.93
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 9