N-(4-{4-[(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide

• ChemBase ID: 488740
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(NCC2OCCC2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCC1CCCO1)CCCCc1ccccc1
• InChI: InChI=1S/C27H37N3O2/c31-27(11-5-4-9-22-7-2-1-3-8-22)29-24-12-14-25(15-13-24)30-18-16-23(17-19-30)28-21-26-10-6-20-32-26/h1-3,7-8,12-15,23,26,28H,4-6,9-11,16-21H2,(H,29,31)
• InChIKey: QBXLNWPXDUDIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.799845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3293905
• LogD (pH = 7.4): 2.105395
• Log P: 4.549393
• Molar Refractivity: 132.2856 cm^3
• Polarizability: 50.582375 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 10

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.4
• LOG S: -6.33
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 10