1-{2-[3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase ID: 414234
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)CN1C(=O)N(C)Cc2c1cccc2
• InChI: InChI=1S/C20H29N3O3/c1-21-14-17-9-3-4-10-18(17)23(20(21)25)15-19(24)22-11-5-7-16(13-22)8-6-12-26-2/h3-4,9-10,16H,5-8,11-15H2,1-2H3
• InChIKey: VSXYWQNWSKAJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC Traditional name: 1-{2-[3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-3-methyl-4H-quinazolin-2-one
• Synonyms: 1-{2-[3-(3-methoxypropyl)-1-piperidinyl]-2-oxoethyl}-3-methyl-3,4-dihydro-2(1H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.233152
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3693732
• LogD (pH = 7.4): 1.3693732
• Log P: 1.3693732
• Molar Refractivity: 101.2573 cm^3
• Polarizability: 38.887444 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.34
• LOG S: -3.82
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6