1-methyl-4-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}piperazin-2-one

• ChemBase ID: 858107
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: N1(C(=O)c2cnc(N3CC(=O)N(CC3)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCN(C(=O)C1)C)C
• InChI: InChI=1S/C21H30N4O3/c1-15(2)11-18(26)17-5-4-8-25(13-17)21(28)16-6-7-19(22-12-16)24-10-9-23(3)20(27)14-24/h6-7,12,15,17H,4-5,8-11,13-14H2,1-3H3
• InChIKey: VWWYJWJALVLEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}piperazin-2-one
• IUPAC Traditional name: 1-methyl-4-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}piperazin-2-one
• Synonyms: 1-methyl-4-(5-{[3-(3-methylbutanoyl)piperidin-1-yl]carbonyl}pyridin-2-yl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.527819
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6235473
• LogD (pH = 7.4): 1.6927392
• Log P: 1.6937023
• Molar Refractivity: 108.8017 cm^3
• Polarizability: 40.874184 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.0
• LOG S: -3.33
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 5