[1-(5-chloropyridin-2-yl)-3-ethylpiperidin-3-yl]methanol

• ChemBase ID: 679570
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: N1(c2ncc(cc2)Cl)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)c1ccc(cn1)Cl
• InChI: InChI=1S/C13H19ClN2O/c1-2-13(10-17)6-3-7-16(9-13)12-5-4-11(14)8-15-12/h4-5,8,17H,2-3,6-7,9-10H2,1H3
• InChIKey: NRBJJWHZEFABBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-chloropyridin-2-yl)-3-ethylpiperidin-3-yl]methanol
• IUPAC Traditional name: [1-(5-chloropyridin-2-yl)-3-ethylpiperidin-3-yl]methanol
• Synonyms: [1-(5-chloro-2-pyridinyl)-3-ethyl-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7856317
• LogD (pH = 7.4): 2.8188157
• Log P: 2.8192568
• Molar Refractivity: 70.8354 cm^3
• Polarizability: 27.067049 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.79
• LOG S: -3.44
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3