methyl 9-[3-(dimethylamino)propoxy]-7-oxo-3-[2-(piperidin-1-yl)acetyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 386212
• Molecular Formular: C23H36N4O5
• Molecular Mass: 448.55574
• Monoisotopic Mass: 448.26857027
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CN1CCCCC1)CC2)OCCCN(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(CC2)C(=O)CN1CCCCC1
• InChI: InChI=1S/C23H36N4O5/c1-24(2)9-7-15-32-19-16-20(28)27-14-13-26(12-8-18(27)22(19)23(30)31-3)21(29)17-25-10-5-4-6-11-25/h16H,4-15,17H2,1-3H3
• InChIKey: APQFNCRXNQOTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[3-(dimethylamino)propoxy]-7-oxo-3-[2-(piperidin-1-yl)acetyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-[3-(dimethylamino)propoxy]-7-oxo-3-[2-(piperidin-1-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-[3-(dimethylamino)propoxy]-7-oxo-3-(1-piperidinylacetyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -6.1260595
• LogD (pH = 7.4): -3.0592265
• Log P: -0.43165967
• Molar Refractivity: 125.0665 cm^3
• Polarizability: 47.384228 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.76
• LOG S: -0.65
• Polar Surface Area: 84.32 Å^2
• Rotatable Bonds: 7