1-[1-(9H-purin-6-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 666187
• Molecular Formular: C22H28N8O
• Molecular Mass: 420.51072
• Monoisotopic Mass: 420.23860756
• SMILES: c12c(N3CCC(N4CC(C(=O)NCc5ncccc5)CCC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncnc2c1nc[nH]2)NCc1ccccn1
• InChI: InChI=1S/C22H28N8O/c31-22(24-12-17-5-1-2-8-23-17)16-4-3-9-30(13-16)18-6-10-29(11-7-18)21-19-20(26-14-25-19)27-15-28-21/h1-2,5,8,14-16,18H,3-4,6-7,9-13H2,(H,24,31)(H,25,26,27,28)
• InChIKey: YSJGQTMUJMOQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(9H-purin-6-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(9H-purin-6-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(9H-purin-6-yl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.04573
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.8276873
• LogD (pH = 7.4): -1.5186807
• Log P: 0.18751901
• Molar Refractivity: 118.6589 cm^3
• Polarizability: 45.412846 Å^3
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.02
• LOG S: -1.84
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 5