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

• ChemBase ID: 675671
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: c12c(N3CCC(N4CC(C(=O)NC5CC5)CCC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncnc2c1nc[nH]2)NC1CC1
• InChI: InChI=1S/C19H27N7O/c27-19(24-14-3-4-14)13-2-1-7-26(10-13)15-5-8-25(9-6-15)18-16-17(21-11-20-16)22-12-23-18/h11-15H,1-10H2,(H,24,27)(H,20,21,22,23)
• InChIKey: UJGFVDKSKVJNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.032387
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.930226
• LogD (pH = 7.4): -1.6073147
• Log P: 0.07505536
• Molar Refractivity: 103.9366 cm^3
• Polarizability: 39.67895 Å^3
• Polar Surface Area: 90.04 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -2.83
• Polar Surface Area: 90.04 Å^2