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

• ChemBase ID: 725826
• Molecular Formular: C18H23ClN2O2
• Molecular Mass: 334.84042
• Monoisotopic Mass: 334.14480567
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN1CC(CCC1)CCCO
• Canonical SMILES: OCCCC1CCCN(C1)Cc1cc2ccc(cc2[nH]c1=O)Cl
• InChI: InChI=1S/C18H23ClN2O2/c19-16-6-5-14-9-15(18(23)20-17(14)10-16)12-21-7-1-3-13(11-21)4-2-8-22/h5-6,9-10,13,22H,1-4,7-8,11-12H2,(H,20,23)
• InChIKey: GXWXZWPGVDTYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.27817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5083989
• LogD (pH = 7.4): 1.08502
• Log P: 2.6925106
• Molar Refractivity: 95.6869 cm^3
• Polarizability: 36.007057 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.31
• LOG S: -4.47
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5