1-(4-benzylpiperidin-1-yl)-3-[1-(piperidin-4-yl)piperidin-4-yl]propan-1-one

• ChemBase ID: 513431
• Molecular Formular: C25H39N3O
• Molecular Mass: 397.59666
• Monoisotopic Mass: 397.30931288
• SMILES: N1(C(=O)CCC2CCN(C3CCNCC3)CC2)CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CCC1CCN(CC1)C1CCNCC1
• InChI: InChI=1S/C25H39N3O/c29-25(28-18-12-23(13-19-28)20-22-4-2-1-3-5-22)7-6-21-10-16-27(17-11-21)24-8-14-26-15-9-24/h1-5,21,23-24,26H,6-20H2
• InChIKey: NSYGJPKGKZDMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperidin-1-yl)-3-[1-(piperidin-4-yl)piperidin-4-yl]propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperidin-1-yl)-3-[1-(piperidin-4-yl)piperidin-4-yl]propan-1-one
• Synonyms: 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,4'-bipiperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.99
• LOG S: -5.51
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): -2.9992747
• LogD (pH = 7.4): -0.88620645
• Log P: 2.896376
• Molar Refractivity: 120.7047 cm^3
• Polarizability: 47.34514 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3