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

• ChemBase ID: 349356
• Molecular Formular: C21H34N4O3
• Molecular Mass: 390.51966
• Monoisotopic Mass: 390.26309097
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2nccc(c2)OC)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1nccc(c1)OC
• InChI: InChI=1S/C21H34N4O3/c1-27-13-9-23-21(26)17-4-3-10-25(15-17)19-6-11-24(12-7-19)16-18-14-20(28-2)5-8-22-18/h5,8,14,17,19H,3-4,6-7,9-13,15-16H2,1-2H3,(H,23,26)
• InChIKey: YXYQUGJIZJFMEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.815057
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6349792
• LogD (pH = 7.4): -2.3808858
• Log P: 0.24635296
• Molar Refractivity: 109.8262 cm^3
• Polarizability: 43.065083 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.55
• LOG S: -2.52
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 8