4-{1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase ID: 550806
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3nc(ccc3)C)CC2)CCC1)N1CCOCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H32N4O3/c1-17-4-2-6-20(23-17)22(28)24-10-7-19(8-11-24)26-9-3-5-18(16-26)21(27)25-12-14-29-15-13-25/h2,4,6,18-19H,3,5,7-16H2,1H3
• InChIKey: QAORFJRYRKBPCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC Traditional name: 4-{1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• Synonyms: 1'-[(6-methylpyridin-2-yl)carbonyl]-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.116592
• LogD (pH = 7.4): -1.775291
• Log P: 0.24851961
• Molar Refractivity: 111.3615 cm^3
• Polarizability: 42.914524 Å^3
• Polar Surface Area: 65.98 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: 0.6
• LOG S: -2.63
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3