7-chloro-3-{[4-(1-hydroxypropyl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 325394
• Molecular Formular: C18H23ClN2O2
• Molecular Mass: 334.84042
• Monoisotopic Mass: 334.14480567
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN1CCC(CC1)C(O)CC
• Canonical SMILES: CCC(C1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)Cl)O
• InChI: InChI=1S/C18H23ClN2O2/c1-2-17(22)12-5-7-21(8-6-12)11-14-9-13-3-4-15(19)10-16(13)20-18(14)23/h3-4,9-10,12,17,22H,2,5-8,11H2,1H3,(H,20,23)
• InChIKey: DTLLZKZQCUBXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-{[4-(1-hydroxypropyl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-chloro-3-{[4-(1-hydroxypropyl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 7-chloro-3-{[4-(1-hydroxypropyl)piperidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.269229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.05661176
• LogD (pH = 7.4): 1.7074497
• Log P: 2.7424707
• Molar Refractivity: 95.4277 cm^3
• Polarizability: 36.007057 Å^3
• Polar Surface Area: 52.57 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: 3.47
• LOG S: -4.61
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4