2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethan-1-ol

• ChemBase ID: 486178
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCCO)cc1
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C17H26N4O3/c22-10-5-18-16-2-1-14(13-19-16)17(23)21-6-3-15(4-7-21)20-8-11-24-12-9-20/h1-2,13,15,22H,3-12H2,(H,18,19)
• InChIKey: AKEGXPHYKGNFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethanol
• Synonyms: 2-({5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}amino)ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.27
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: -0.79

JChem

• Molar Refractivity: 94.0981 cm^3
• Polarizability: 35.07045 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.585695
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7681384
• LogD (pH = 7.4): -1.0648787
• Log P: -0.76099485