N-(4-{4-[(oxan-4-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide

• ChemBase ID: 726557
• Molecular Formular: C28H39N3O2
• Molecular Mass: 449.62816
• Monoisotopic Mass: 449.3042275
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(NCC2CCOCC2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCC1CCOCC1)CCCCc1ccccc1
• InChI: InChI=1S/C28H39N3O2/c32-28(9-5-4-8-23-6-2-1-3-7-23)30-26-10-12-27(13-11-26)31-18-14-25(15-19-31)29-22-24-16-20-33-21-17-24/h1-3,6-7,10-13,24-25,29H,4-5,8-9,14-22H2,(H,30,32)
• InChIKey: HETDFHSHRSXADK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[(oxan-4-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
• IUPAC Traditional name: N-(4-{4-[(oxan-4-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
• Synonyms: 5-phenyl-N-(4-{4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]-1-piperidinyl}phenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.799848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3090453
• LogD (pH = 7.4): 1.5673714
• Log P: 4.552591
• Molar Refractivity: 137.3244 cm^3
• Polarizability: 52.427032 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.93
• LOG S: -6.43
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 10