4-[(3R,5R)-5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}piperidine-3-carbonyl]morpholine

• ChemBase ID: 377078
• Molecular Formular: C20H32N6O3
• Molecular Mass: 404.50648
• Monoisotopic Mass: 404.25358891
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)[C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H32N6O3/c1-23-3-2-22-18(23)15-24-4-6-25(7-5-24)19(27)16-12-17(14-21-13-16)20(28)26-8-10-29-11-9-26/h2-3,16-17,21H,4-15H2,1H3/t16-,17-/m1/s1
• InChIKey: MNNGOBFNDAJUDX-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,5R)-5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}piperidine-3-carbonyl]morpholine
• IUPAC Traditional name: 4-[(3R,5R)-5-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}piperidine-3-carbonyl]morpholine
• Synonyms: 4-{[(3R*,5R*)-5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}carbonyl)piperidin-3-yl]carbonyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.41075
• LogD (pH = 7.4): -3.352455
• Log P: -1.7729247
• Molar Refractivity: 109.1541 cm^3
• Polarizability: 42.38351 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.71
• LOG S: -2.85
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4