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

• ChemBase ID: 688015
• Molecular Formular: C19H32N6O2
• Molecular Mass: 376.49638
• Monoisotopic Mass: 376.25867429
• SMILES: n1c(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)nccc1NC
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1nccc(n1)NC
• InChI: InChI=1S/C19H32N6O2/c1-20-17-5-8-22-19(23-17)24-11-6-16(7-12-24)25-10-3-4-15(14-25)18(26)21-9-13-27-2/h5,8,15-16H,3-4,6-7,9-14H2,1-2H3,(H,21,26)(H,20,22,23)
• InChIKey: KMVSHGBJAJZFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.501112
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.9563935
• LogD (pH = 7.4): -1.6171263
• Log P: 0.5293832
• Molar Refractivity: 109.0456 cm^3
• Polarizability: 40.424644 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.97
• LOG S: -3.63
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 7