N-(4-{4-[(3-ethoxypropyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide

• ChemBase ID: 379136
• Molecular Formular: C27H39N3O2
• Molecular Mass: 437.61746
• Monoisotopic Mass: 437.3042275
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(CC1)NCCCOCC
• Canonical SMILES: CCOCCCNC1CCN(CC1)c1ccc(cc1)NC(=O)CCCCc1ccccc1
• InChI: InChI=1S/C27H39N3O2/c1-2-32-22-8-19-28-24-17-20-30(21-18-24)26-15-13-25(14-16-26)29-27(31)12-7-6-11-23-9-4-3-5-10-23/h3-5,9-10,13-16,24,28H,2,6-8,11-12,17-22H2,1H3,(H,29,31)
• InChIKey: PTWBQRQEYULXDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[(3-ethoxypropyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
• IUPAC Traditional name: N-(4-{4-[(3-ethoxypropyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
• Synonyms: N-(4-{4-[(3-ethoxypropyl)amino]-1-piperidinyl}phenyl)-5-phenylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.799846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2632068
• LogD (pH = 7.4): 1.725848
• Log P: 4.500596
• Molar Refractivity: 134.6884 cm^3
• Polarizability: 51.317123 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.65
• LOG S: -6.72
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 11