N-cyclopropyl-1-{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 785372
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: C(=O)(C1CN(C2CCN(Cc3ncc(c(c3)O)OC)CC2)CCC1)NC1CC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C21H32N4O3/c1-28-20-12-22-17(11-19(20)26)14-24-9-6-18(7-10-24)25-8-2-3-15(13-25)21(27)23-16-4-5-16/h11-12,15-16,18H,2-10,13-14H2,1H3,(H,22,26)(H,23,27)
• InChIKey: HVHHRTDLARUVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.589839
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.105722
• LogD (pH = 7.4): -2.0794618
• Log P: 0.020010376
• Molar Refractivity: 107.9748 cm^3
• Polarizability: 42.2557 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.4
• LOG S: -2.15
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 6