1-(1-benzylpiperidin-4-yl)-N-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 455348
• Molecular Formular: C24H35N5O
• Molecular Mass: 409.5676
• Monoisotopic Mass: 409.28416077
• SMILES: N1(CC(C(=O)NCCCn2nccc2)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C24H35N5O/c30-24(25-12-5-15-29-16-6-13-26-29)22-9-4-14-28(20-22)23-10-17-27(18-11-23)19-21-7-2-1-3-8-21/h1-3,6-8,13,16,22-23H,4-5,9-12,14-15,17-20H2,(H,25,30)
• InChIKey: MMFNGQVWVCCVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpiperidin-4-yl)-N-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-benzylpiperidin-4-yl)-N-[3-(pyrazol-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1'-benzyl-N-[3-(1H-pyrazol-1-yl)propyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.779342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3043296
• LogD (pH = 7.4): -1.050069
• Log P: 1.8767409
• Molar Refractivity: 132.8564 cm^3
• Polarizability: 47.16448 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -3.34
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 8