4-[(3S,5R)-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidine-3-carbonyl]morpholine

• ChemBase ID: 544686
• Molecular Formular: C19H28N6O3
• Molecular Mass: 388.46402
• Monoisotopic Mass: 388.22228879
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H28N6O3/c26-17(23-4-6-25(7-5-23)19-21-2-1-3-22-19)15-12-16(14-20-13-15)18(27)24-8-10-28-11-9-24/h1-3,15-16,20H,4-14H2/t15-,16+/m1/s1
• InChIKey: ITWMCPOTGKGQAC-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,5R)-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidine-3-carbonyl]morpholine
• IUPAC Traditional name: 4-[(3S,5R)-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidine-3-carbonyl]morpholine
• Synonyms: 4-({(3S*,5R*)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]piperidin-3-yl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -2.5880048
• Log P: -1.0293744
• Molar Refractivity: 104.4718 cm^3
• Polarizability: 39.81226 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.066402

供应商提供(Chembridge)

• Log P: -0.09
• LOG S: -3.27
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1