1-[(2S)-1-(piperidin-4-yl)pyrrolidine-2-carbonyl]-4-(pyridin-4-yl)piperazine

• ChemBase ID: 473834
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: C(=O)([C@H]1N(C2CCNCC2)CCC1)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H29N5O/c25-19(18-2-1-11-24(18)17-5-9-21-10-6-17)23-14-12-22(13-15-23)16-3-7-20-8-4-16/h3-4,7-8,17-18,21H,1-2,5-6,9-15H2/t18-/m0/s1
• InChIKey: NRQYTTXMTCWGTJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-1-(piperidin-4-yl)pyrrolidine-2-carbonyl]-4-(pyridin-4-yl)piperazine
• IUPAC Traditional name: 1-[(2S)-1-(piperidin-4-yl)pyrrolidine-2-carbonyl]-4-(pyridin-4-yl)piperazine
• Synonyms: 1-(1-piperidin-4-yl-L-prolyl)-4-pyridin-4-ylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.876081
• LogD (pH = 7.4): -3.6884134
• Log P: 0.090641595
• Molar Refractivity: 99.5227 cm^3
• Polarizability: 38.421787 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.23
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 3