N-(2-phenylpropan-2-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 661483
• Molecular Formular: C26H36N4O
• Molecular Mass: 420.59024
• Monoisotopic Mass: 420.28891179
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC(c1ccccc1)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NC(c1ccccc1)(C)C
• InChI: InChI=1S/C26H36N4O/c1-26(2,23-10-4-3-5-11-23)28-25(31)22-9-7-15-30(20-22)24-12-16-29(17-13-24)19-21-8-6-14-27-18-21/h3-6,8,10-11,14,18,22,24H,7,9,12-13,15-17,19-20H2,1-2H3,(H,28,31)
• InChIKey: MNXOOURNQVKVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylpropan-2-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(2-phenylpropan-2-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(1-methyl-1-phenylethyl)-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7973889
• LogD (pH = 7.4): 0.19822405
• Log P: 2.7911527
• Molar Refractivity: 126.5113 cm^3
• Polarizability: 49.473232 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: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -3.19
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6