N-(oxolan-3-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase ID: 573165
• Molecular Formular: C24H37N3O2
• Molecular Mass: 399.56948
• Monoisotopic Mass: 399.28857744
• SMILES: C(=O)(NC1CCOC1)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NC1COCC1
• InChI: InChI=1S/C24H37N3O2/c28-24(25-22-12-18-29-19-22)21-8-16-27(17-9-21)23-10-14-26(15-11-23)13-4-7-20-5-2-1-3-6-20/h1-3,5-6,21-23H,4,7-19H2,(H,25,28)
• InChIKey: GKHWEMZSDQYBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-3-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC Traditional name: N-(oxolan-3-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• Synonyms: 1'-(3-phenylpropyl)-N-(tetrahydro-3-furanyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.65834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.424931
• LogD (pH = 7.4): -0.9073487
• Log P: 2.065749
• Molar Refractivity: 118.1187 cm^3
• Polarizability: 46.174477 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -2.96
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7