N-(2-methoxyethyl)-1-{1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 528055
• Molecular Formular: C20H33N5O3
• Molecular Mass: 391.50772
• Monoisotopic Mass: 391.25833994
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2cnc(nc2)OC)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cnc(nc1)OC
• InChI: InChI=1S/C20H33N5O3/c1-27-11-7-21-19(26)17-4-3-8-25(15-17)18-5-9-24(10-6-18)14-16-12-22-20(28-2)23-13-16/h12-13,17-18H,3-11,14-15H2,1-2H3,(H,21,26)
• InChIKey: GDIPNHIOCSZINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.835298
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.8426092
• LogD (pH = 7.4): -2.508699
• Log P: 0.13782915
• Molar Refractivity: 109.1156 cm^3
• Polarizability: 42.196617 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.23
• LOG S: -3.17
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 8