3-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 603185
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C20H27N3O2/c24-20-17(13-16-5-1-2-7-19(16)21-20)14-23-8-4-3-6-18(23)15-22-9-11-25-12-10-22/h1-2,5,7,13,18H,3-4,6,8-12,14-15H2,(H,21,24)
• InChIKey: UGDAQSUONASLNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.55566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1039463
• LogD (pH = 7.4): 0.5318806
• Log P: 2.1309454
• Molar Refractivity: 102.0436 cm^3
• Polarizability: 38.697895 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.5
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 4