propan-2-yl 4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase ID: 844282
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)OC(C)C
• Canonical SMILES: CC(OC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C21H32N4O3/c1-16(2)28-21(27)24-12-8-19(9-13-24)25-11-5-6-17(15-25)20(26)23-14-18-7-3-4-10-22-18/h3-4,7,10,16-17,19H,5-6,8-9,11-15H2,1-2H3,(H,23,26)
• InChIKey: AHTIVRCFPVRLDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC Traditional name: isopropyl 4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxylate
• Synonyms: isopropyl 3-{[(pyridin-2-ylmethyl)amino]carbonyl}-1,4'-bipiperidine-1'-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.13476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.289725
• LogD (pH = 7.4): -0.8927444
• Log P: 1.0705682
• Molar Refractivity: 107.3817 cm^3
• Polarizability: 42.079933 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -1.48
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6