N-(6-chloropyridin-3-yl)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carboxamide

• ChemBase ID: 774677
• Molecular Formular: C15H23ClN4O2
• Molecular Mass: 326.82172
• Monoisotopic Mass: 326.15095368
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)Nc1cnc(Cl)cc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Nc1ccc(nc1)Cl)C
• InChI: InChI=1S/C15H23ClN4O2/c1-19(2)11-15(22)6-3-8-20(9-7-15)14(21)18-12-4-5-13(16)17-10-12/h4-5,10,22H,3,6-9,11H2,1-2H3,(H,18,21)
• InChIKey: OYBJESRHAHNYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloropyridin-3-yl)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carboxamide
• IUPAC Traditional name: N-(6-chloropyridin-3-yl)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carboxamide
• Synonyms: N-(6-chloro-3-pyridinyl)-4-[(dimethylamino)methyl]-4-hydroxy-1-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.117732
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5664287
• LogD (pH = 7.4): -1.0576731
• Log P: 0.7091477
• Molar Refractivity: 89.3779 cm^3
• Polarizability: 33.560776 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.71
• LOG S: -2.19
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 3