{3-ethyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-yl}methanol

• ChemBase ID: 430326
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C15H23N3O2/c1-3-15(11-19)6-4-8-18(10-15)14(20)12-5-7-17-13(9-12)16-2/h5,7,9,19H,3-4,6,8,10-11H2,1-2H3,(H,16,17)
• InChIKey: MIDPKRIKRHWGLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-ethyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-ethyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-yl}methanol
• Synonyms: {3-ethyl-1-[2-(methylamino)isonicotinoyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7888846
• LogD (pH = 7.4): 0.8766868
• Log P: 0.8779388
• Molar Refractivity: 80.6676 cm^3
• Polarizability: 29.875736 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.73
• LOG S: -1.85
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4