3-[ethyl(pyridin-4-ylmethyl)amino]-N-(2-phenylphenyl)piperidine-1-carboxamide

• ChemBase ID: 540448
• Molecular Formular: C26H30N4O
• Molecular Mass: 414.5426
• Monoisotopic Mass: 414.2419616
• SMILES: C(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Nc1ccccc1c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C26H30N4O/c1-2-29(19-21-14-16-27-17-15-21)23-11-8-18-30(20-23)26(31)28-25-13-7-6-12-24(25)22-9-4-3-5-10-22/h3-7,9-10,12-17,23H,2,8,11,18-20H2,1H3,(H,28,31)
• InChIKey: YITQITFEKFSKIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(pyridin-4-ylmethyl)amino]-N-(2-phenylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-[ethyl(pyridin-4-ylmethyl)amino]-N-(2-phenylphenyl)piperidine-1-carboxamide
• Synonyms: N-2-biphenylyl-3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.775648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.433606
• LogD (pH = 7.4): 3.183577
• Log P: 4.3198056
• Molar Refractivity: 126.9619 cm^3
• Polarizability: 49.745117 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.52
• LOG S: -4.89
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5