3-[(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propan-1-ol

• ChemBase ID: 665831
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(NCCCO)cc1
• Canonical SMILES: OCCCNc1ccc(cn1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H27N5O2/c25-14-2-8-20-18-4-3-17(15-21-18)19(26)23-11-5-16(6-12-23)7-13-24-10-1-9-22-24/h1,3-4,9-10,15-16,25H,2,5-8,11-14H2,(H,20,21)
• InChIKey: ZOFSRSADQDJTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9330635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42709407
• LogD (pH = 7.4): 0.5537177
• Log P: 0.5556174
• Molar Refractivity: 114.3583 cm^3
• Polarizability: 38.04698 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.07
• LOG S: -3.06
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8