N-(1-benzylpiperidin-4-yl)-1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carboxamide

• ChemBase ID: 537994
• Molecular Formular: C32H35N5O3
• Molecular Mass: 537.652
• Monoisotopic Mass: 537.27399001
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC2CCN(Cc3ccccc3)CC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C32H35N5O3/c38-30(34-26-13-16-35(17-14-26)21-23-6-2-1-3-7-23)25-11-18-36(19-12-25)28-10-4-9-27-29(28)32(40)37(31(27)39)22-24-8-5-15-33-20-24/h1-10,15,20,25-26H,11-14,16-19,21-22H2,(H,34,38)
• InChIKey: IUONLQIHESDKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-1-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]piperidine-4-carboxamide
• Synonyms: N-(1-benzyl-4-piperidinyl)-1-[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.305409
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.27359474
• LogD (pH = 7.4): 1.5217532
• Log P: 2.773067
• Molar Refractivity: 156.2603 cm^3
• Polarizability: 58.76948 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -5.91
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 7