1-{1-[3-(1H-imidazol-1-yl)propyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 686676
• Molecular Formular: C21H35N5O
• Molecular Mass: 373.5355
• Monoisotopic Mass: 373.28416077
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCCn2cncc2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)CCCn1cncc1
• InChI: InChI=1S/C21H35N5O/c27-21(25-11-1-2-12-25)19-5-3-13-26(17-19)20-6-14-23(15-7-20)9-4-10-24-16-8-22-18-24/h8,16,18-20H,1-7,9-15,17H2
• InChIKey: RKISGYYUCAZHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(1H-imidazol-1-yl)propyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-{1-[3-(imidazol-1-yl)propyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-[3-(1H-imidazol-1-yl)propyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.323623
• LogD (pH = 7.4): -2.6967816
• Log P: 0.45908734
• Molar Refractivity: 109.6296 cm^3
• Polarizability: 42.28539 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.15
• LOG S: -2.91
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6