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

• ChemBase ID: 608968
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NC(CO)C)cc1
• Canonical SMILES: OCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1)C
• InChI: InChI=1S/C18H25N5O2/c1-14(13-24)21-17-4-3-16(11-19-17)18(25)22-9-5-15(6-10-22)12-23-8-2-7-20-23/h2-4,7-8,11,14-15,24H,5-6,9-10,12-13H2,1H3,(H,19,21)
• InChIKey: ZVXDMARGLSMERA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.33
• LOG S: -3.3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 109.2337 cm^3
• Polarizability: 36.21019 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.114451
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42989838
• LogD (pH = 7.4): 0.54393524
• Log P: 0.54561776