4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 665343
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H30N6O/c28-21(26-9-1-2-10-26)16-4-3-11-27(14-16)17-6-12-25(13-7-17)20-18-5-8-22-19(18)23-15-24-20/h5,8,15-17H,1-4,6-7,9-14H2,(H,22,23,24)
• InChIKey: JWYYMVBEWRECQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• Synonyms: 3-(pyrrolidin-1-ylcarbonyl)-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• Polarizability: 42.392105 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.579307
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.265113
• LogD (pH = 7.4): -0.84684545
• Log P: 1.5204921
• Molar Refractivity: 111.3391 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.4