1-methyl-4-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}piperazin-2-one

• ChemBase ID: 319353
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: N1(c2ncc(C(=O)N3CCC(N4CCOCC4)CC3)cc2)CC(=O)N(CC1)C
• Canonical SMILES: O=C1CN(CCN1C)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H29N5O3/c1-22-8-9-25(15-19(22)26)18-3-2-16(14-21-18)20(27)24-6-4-17(5-7-24)23-10-12-28-13-11-23/h2-3,14,17H,4-13,15H2,1H3
• InChIKey: XKPQCOYPKLSANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}piperazin-2-one
• IUPAC Traditional name: 1-methyl-4-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}piperazin-2-one
• Synonyms: 1-methyl-4-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.545815
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.4465647
• LogD (pH = 7.4): -0.79094535
• Log P: -0.48875925
• Molar Refractivity: 107.7718 cm^3
• Polarizability: 40.462082 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.63
• LOG S: -1.94
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3