1-(furan-2-ylmethyl)-N-[1-(3-phenylpropyl)piperidin-3-yl]piperidine-4-carboxamide

• ChemBase ID: 501896
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 409.27292738
• SMILES: C(=O)(NC1CN(CCCc2ccccc2)CCC1)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C25H35N3O2/c29-25(22-12-16-28(17-13-22)20-24-11-6-18-30-24)26-23-10-5-15-27(19-23)14-4-9-21-7-2-1-3-8-21/h1-3,6-8,11,18,22-23H,4-5,9-10,12-17,19-20H2,(H,26,29)
• InChIKey: VAZLHZAFMINZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[1-(3-phenylpropyl)piperidin-3-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[1-(3-phenylpropyl)piperidin-3-yl]piperidine-4-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[1-(3-phenylpropyl)-3-piperidinyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.53806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2785382
• LogD (pH = 7.4): 1.2235408
• Log P: 3.4066453
• Molar Refractivity: 121.2913 cm^3
• Polarizability: 47.143574 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -3.55
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 8