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

• ChemBase ID: 736463
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N(CCCO)C)cc1
• Canonical SMILES: OCCCN(c1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C20H29N5O2/c1-23(11-5-15-26)19-8-7-17(16-21-19)20(27)25-13-3-2-6-18(25)9-14-24-12-4-10-22-24/h4,7-8,10,12,16,18,26H,2-3,5-6,9,11,13-15H2,1H3
• InChIKey: VJSNODXZCYILNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932604
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2320809
• LogD (pH = 7.4): 1.324277
• Log P: 1.3255988
• Molar Refractivity: 118.3427 cm^3
• Polarizability: 39.9625 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -2.64
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 8