2-{octahydropyrrolo[1,2-a]piperazin-2-yl}-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 489191
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: N1(c2ncc(C(=O)N3CCC(Cn4nccc4)CC3)cc2)CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1ccc(nc1)N1CCN2C(C1)CCC2)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C22H30N6O/c29-22(26-11-6-18(7-12-26)16-28-10-2-8-24-28)19-4-5-21(23-15-19)27-14-13-25-9-1-3-20(25)17-27/h2,4-5,8,10,15,18,20H,1,3,6-7,9,11-14,16-17H2
• InChIKey: YBGOYYQSYKGFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{octahydropyrrolo[1,2-a]piperazin-2-yl}-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridine
• Synonyms: 2-(5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-pyridinyl)octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 1.42
• LOG S: -3.87

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4204963
• LogD (pH = 7.4): 0.19404691
• Log P: 1.7670946
• Molar Refractivity: 126.0187 cm^3
• Polarizability: 43.007965 Å^3
• Polar Surface Area: 57.5 Å^2