N-(oxolan-2-ylmethyl)-1-[1-(3-phenylprop-2-yn-1-yl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase ID: 594456
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 409.27292738
• SMILES: N1(C2CCN(CC2)CC#Cc2ccccc2)CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CC#Cc1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C25H35N3O2/c29-25(26-20-24-9-5-19-30-24)22-10-17-28(18-11-22)23-12-15-27(16-13-23)14-4-8-21-6-2-1-3-7-21/h1-3,6-7,22-24H,5,9-20H2,(H,26,29)
• InChIKey: GSCUAHCTOKBHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-1-[1-(3-phenylprop-2-yn-1-yl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-1-[1-(3-phenylprop-2-yn-1-yl)piperidin-4-yl]piperidine-4-carboxamide
• Synonyms: 1'-(3-phenyl-2-propyn-1-yl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.813498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7228748
• LogD (pH = 7.4): -0.08991454
• Log P: 2.323726
• Molar Refractivity: 119.0392 cm^3
• Polarizability: 46.98542 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: 1.17
• LOG S: -3.93
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7