4-(7-chloroquinolin-4-yl)-2-[(4-methylpiperidin-1-yl)methyl]phenol

• ChemBase ID: 578261
• Molecular Formular: C22H23ClN2O
• Molecular Mass: 366.88382
• Monoisotopic Mass: 366.14989105
• SMILES: c1(cc(c2c3c(cc(cc3)Cl)ncc2)ccc1O)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc(ccc1O)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C22H23ClN2O/c1-15-7-10-25(11-8-15)14-17-12-16(2-5-22(17)26)19-6-9-24-21-13-18(23)3-4-20(19)21/h2-6,9,12-13,15,26H,7-8,10-11,14H2,1H3
• InChIKey: IBIVRHZCVDUZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-chloroquinolin-4-yl)-2-[(4-methylpiperidin-1-yl)methyl]phenol
• IUPAC Traditional name: 4-(7-chloroquinolin-4-yl)-2-[(4-methylpiperidin-1-yl)methyl]phenol
• Synonyms: 4-(7-chloro-4-quinolinyl)-2-[(4-methyl-1-piperidinyl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7650976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.898014
• LogD (pH = 7.4): 3.301362
• Log P: 3.7843695
• Molar Refractivity: 107.1345 cm^3
• Polarizability: 44.131424 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: 3
• H Donor: 1
• Log P: 5.76
• LOG S: -5.2
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3