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

• ChemBase ID: 357765
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NCCCO)cc1
• Canonical SMILES: OCCCNc1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C18H25N5O2/c24-12-2-7-19-17-4-3-16(13-20-17)18(25)22-10-5-15(6-11-22)14-23-9-1-8-21-23/h1,3-4,8-9,13,15,24H,2,5-7,10-12,14H2,(H,19,20)
• InChIKey: SNCYZDBHTNPZIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propan-1-ol
• IUPAC Traditional name: 3-({5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propan-1-ol
• Synonyms: 3-[(5-{[4-(1H-pyrazol-1-ylmethyl)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): 0.060480017
• LogD (pH = 7.4): 0.18710275
• Log P: 0.18900248
• Molar Refractivity: 109.6803 cm^3
• Polarizability: 36.210358 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.27
• LOG S: -2.78
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7