1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 663887
• Molecular Formular: C21H35N5O
• Molecular Mass: 373.5355
• Monoisotopic Mass: 373.28416077
• SMILES: c1(c(n(nc1)C)C)CN1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H35N5O/c1-17-19(14-22-23(17)2)15-24-12-7-20(8-13-24)26-11-5-6-18(16-26)21(27)25-9-3-4-10-25/h14,18,20H,3-13,15-16H2,1-2H3
• InChIKey: YEELDAIZOBRHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.8369303
• LogD (pH = 7.4): -1.8361734
• Log P: 0.8440952
• Molar Refractivity: 121.4894 cm^3
• Polarizability: 42.196518 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.24
• LOG S: -2.98
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4