2-[methyl({5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl})amino]ethan-1-ol

• ChemBase ID: 406600
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1)C
• InChI: InChI=1S/C18H25N5O2/c1-21(11-12-24)17-4-3-16(13-19-17)18(25)22-9-5-15(6-10-22)14-23-8-2-7-20-23/h2-4,7-8,13,15,24H,5-6,9-12,14H2,1H3
• InChIKey: AVUPNBZFDLYLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl({5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl})amino]ethan-1-ol
• IUPAC Traditional name: 2-[methyl({5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl})amino]ethanol
• Synonyms: 2-[methyl(5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-pyridinyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.577179
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6746525
• LogD (pH = 7.4): 0.7630475
• Log P: 0.76430845
• Molar Refractivity: 109.0497 cm^3
• Polarizability: 36.209763 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: 0.23
• LOG S: -4.01
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6