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

• ChemBase ID: 703494
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC(CO)C)cc1
• Canonical SMILES: OCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C19H24N4O3/c1-14(13-24)22-18-5-4-15(11-21-18)19(25)23-9-6-16(7-10-23)26-17-3-2-8-20-12-17/h2-5,8,11-12,14,16,24H,6-7,9-10,13H2,1H3,(H,21,22)
• InChIKey: KPVHSSWEOIANIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}amino)propan-1-ol
• IUPAC Traditional name: 2-({5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}amino)propan-1-ol
• Synonyms: 2-[(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)amino]propan-1-ol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.114451
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.097997636
• LogD (pH = 7.4): 0.27918497
• Log P: 0.28181326
• Molar Refractivity: 99.8186 cm^3
• Polarizability: 37.420006 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -2.44