2-methoxy-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine

• ChemBase ID: 352178
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3cc(ncc3)OC)CC2)CCC1)N1CCCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H32N4O3/c1-29-20-15-17(6-9-23-20)21(27)25-13-7-19(8-14-25)26-12-4-5-18(16-26)22(28)24-10-2-3-11-24/h6,9,15,18-19H,2-5,7-8,10-14,16H2,1H3
• InChIKey: QYERQANQILYBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 2-methoxy-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine
• Synonyms: 1'-(2-methoxyisonicotinoyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5783606
• LogD (pH = 7.4): -1.2519549
• Log P: 0.7923833
• Molar Refractivity: 112.3852 cm^3
• Polarizability: 42.972458 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.5
• LOG S: -3.4
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4