N-phenyl-3-{1-[2-(3-phenylpiperidin-1-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase ID: 731929
• Molecular Formular: C27H35N3O2
• Molecular Mass: 433.5857
• Monoisotopic Mass: 433.27292738
• SMILES: N1(C(=O)CN2CC(c3ccccc3)CCC2)CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C27H35N3O2/c31-26(28-25-11-5-2-6-12-25)14-13-22-15-18-30(19-16-22)27(32)21-29-17-7-10-24(20-29)23-8-3-1-4-9-23/h1-6,8-9,11-12,22,24H,7,10,13-21H2,(H,28,31)
• InChIKey: NBHNYDDXTURAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-3-{1-[2-(3-phenylpiperidin-1-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-phenyl-3-{1-[2-(3-phenylpiperidin-1-yl)acetyl]piperidin-4-yl}propanamide
• Synonyms: N-phenyl-3-{1-[(3-phenyl-1-piperidinyl)acetyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3072615
• LogD (pH = 7.4): 3.073973
• Log P: 3.7982879
• Molar Refractivity: 130.2322 cm^3
• Polarizability: 49.95568 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.54
• LOG S: -5.54
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7