3-{2-[3-(3-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase ID: 349003
• Molecular Formular: C18H20ClN3O4
• Molecular Mass: 377.8221
• Monoisotopic Mass: 377.11423382
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C18H20ClN3O4/c19-14-5-1-3-12(9-14)17(25)13-4-2-8-21(10-13)16(24)11-22-15(23)6-7-20-18(22)26/h1,3,5,9,13H,2,4,6-8,10-11H2,(H,20,26)
• InChIKey: SACOELDNORMDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(3-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-{2-[3-(3-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• Synonyms: 3-{2-[3-(3-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl}dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1710615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.716163
• LogD (pH = 7.4): 0.71616226
• Log P: 0.716163
• Molar Refractivity: 95.1922 cm^3
• Polarizability: 36.628143 Å^3
• Polar Surface Area: 86.79 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: 0.34
• LOG S: -3.56
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4