1-(pyridin-4-yl)-4-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperazine

• ChemBase ID: 328711
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)N2CCCC2)CNC1)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)[C@H]1CNC[C@@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H29N5O2/c26-19(24-7-1-2-8-24)16-13-17(15-22-14-16)20(27)25-11-9-23(10-12-25)18-3-5-21-6-4-18/h3-6,16-17,22H,1-2,7-15H2/t16-,17-/m1/s1
• InChIKey: PZJYJLXVXKHQQO-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)-4-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperazine
• IUPAC Traditional name: 1-(pyridin-4-yl)-4-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperazine
• Synonyms: 1-pyridin-4-yl-4-{[(3R*,5R*)-5-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.395864
• LogD (pH = 7.4): -2.7712512
• Log P: -0.37802452
• Molar Refractivity: 104.1711 cm^3
• Polarizability: 39.957054 Å^3
• Polar Surface Area: 68.78 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: -0.03
• LOG S: -3.19
• Polar Surface Area: 68.78 Å^2