[1-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)piperidin-3-yl]methanol

• ChemBase ID: 830231
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(N2CC(CO)CCC2)cc1
• Canonical SMILES: OCC1CCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H31N5O2/c28-17-19-3-1-10-26(16-19)21-5-4-20(15-23-21)22(29)25-12-6-18(7-13-25)8-14-27-11-2-9-24-27/h2,4-5,9,11,15,18-19,28H,1,3,6-8,10,12-14,16-17H2
• InChIKey: NZNCZYMIGBWTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)piperidin-3-yl]methanol
• Synonyms: {1-[5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5543073
• LogD (pH = 7.4): 1.640024
• Log P: 1.6412425
• Molar Refractivity: 125.8789 cm^3
• Polarizability: 42.836662 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -5.81
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6