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

• ChemBase ID: 775930
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)N1CCC(c2ncncc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncn1)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H29N5O3/c26-19(24-5-2-15(3-6-24)18-1-4-21-14-23-18)16-11-17(13-22-12-16)20(27)25-7-9-28-10-8-25/h1,4,14-17,22H,2-3,5-13H2/t16-,17+/m1/s1
• InChIKey: RVJAEJLWAVIELK-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.0802636
• LogD (pH = 7.4): -2.6039324
• Log P: -1.0453278
• Molar Refractivity: 104.3649 cm^3
• Polarizability: 40.488983 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.74
• LOG S: -2.7
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3