2-({5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethan-1-ol

• ChemBase ID: 565181
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: N1(C(=O)c2cnc(NCCO)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C17H23N5O2/c23-9-6-19-16-4-3-15(10-20-16)17(24)22-7-1-2-14(12-22)11-21-8-5-18-13-21/h3-5,8,10,13-14,23H,1-2,6-7,9,11-12H2,(H,19,20)
• InChIKey: HVVAANWPHQXNSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethanol
• Synonyms: 2-[(5-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8076161
• LogD (pH = 7.4): -0.22223794
• Log P: -0.15205455
• Molar Refractivity: 93.6642 cm^3
• Polarizability: 34.458187 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.43
• LOG S: -2.54
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6