N-(1-benzylpyrrolidin-3-yl)-3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}propanamide

• ChemBase ID: 660423
• Molecular Formular: C25H37N5O
• Molecular Mass: 423.59418
• Monoisotopic Mass: 423.29981083
• SMILES: n1n(ccc1)CCCN1CCC(CCC(=O)NC2CN(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)CCCn1cccn1
• InChI: InChI=1S/C25H37N5O/c31-25(27-24-12-19-29(21-24)20-23-6-2-1-3-7-23)9-8-22-10-17-28(18-11-22)14-5-16-30-15-4-13-26-30/h1-4,6-7,13,15,22,24H,5,8-12,14,16-21H2,(H,27,31)
• InChIKey: WPGUPEGGMLHOTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[3-(pyrazol-1-yl)propyl]piperidin-4-yl}propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-{1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.950171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.830505
• LogD (pH = 7.4): -0.9141509
• Log P: 2.2940438
• Molar Refractivity: 137.3211 cm^3
• Polarizability: 48.927353 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -3.83
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 10