ethyl 4-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)piperidine-1-carboxylate

• ChemBase ID: 413080
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(C2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H26N6O2/c1-2-26-18(25)24-7-4-14(5-8-24)22-9-11-23(12-10-22)17-15-3-6-19-16(15)20-13-21-17/h3,6,13-14H,2,4-5,7-12H2,1H3,(H,19,20,21)
• InChIKey: NQZYSBROHPBQNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)piperidine-1-carboxylate
• Synonyms: ethyl 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561834
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7210184
• LogD (pH = 7.4): 0.6264037
• Log P: 1.29538
• Molar Refractivity: 100.6481 cm^3
• Polarizability: 38.300133 Å^3
• Polar Surface Area: 77.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -1.87
• Polar Surface Area: 77.59 Å^2
• Rotatable Bonds: 4