N-{3-[4-(4-formyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl}-2-methoxybenzamide

• ChemBase ID: 678827
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(N3CCN(C=O)CCC3)CC2)ccc1
• Canonical SMILES: O=CN1CCCN(CC1)C1CCN(CC1)c1cccc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C25H32N4O3/c1-32-24-9-3-2-8-23(24)25(31)26-20-6-4-7-22(18-20)29-14-10-21(11-15-29)28-13-5-12-27(19-30)16-17-28/h2-4,6-9,18-19,21H,5,10-17H2,1H3,(H,26,31)
• InChIKey: LKSMEJRYYILPKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-(4-formyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl}-2-methoxybenzamide
• IUPAC Traditional name: N-{3-[4-(4-formyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl}-2-methoxybenzamide
• Synonyms: N-{3-[4-(4-formyl-1,4-diazepan-1-yl)-1-piperidinyl]phenyl}-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9275446
• LogD (pH = 7.4): 0.76640105
• Log P: 2.1275842
• Molar Refractivity: 128.6306 cm^3
• Polarizability: 48.12972 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.51
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4