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

• ChemBase ID: 837463
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N(CCCO)C)cc1
• Canonical SMILES: OCCCN(c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C20H26N4O3/c1-23(10-3-13-25)19-6-5-16(14-22-19)20(26)24-11-7-17(8-12-24)27-18-4-2-9-21-15-18/h2,4-6,9,14-15,17,25H,3,7-8,10-13H2,1H3
• InChIKey: JQOFOKKILLMOBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932604
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3985695
• LogD (pH = 7.4): 0.5581918
• Log P: 0.5604637
• Molar Refractivity: 104.5 cm^3
• Polarizability: 39.25634 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -2.58
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7