4-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)-1,4-diazepane-1-carbaldehyde

• ChemBase ID: 594290
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: C(=O)(N1CCN(C=O)CCC1)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1ccc(c(c1)OC1CCN(CC1)C(C)C)OC
• InChI: InChI=1S/C22H33N3O4/c1-17(2)24-11-7-19(8-12-24)29-21-15-18(5-6-20(21)28-3)22(27)25-10-4-9-23(16-26)13-14-25/h5-6,15-17,19H,4,7-14H2,1-3H3
• InChIKey: LTAGJQASIGHMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)-1,4-diazepane-1-carbaldehyde
• IUPAC Traditional name: 4-{3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzoyl}-1,4-diazepane-1-carbaldehyde
• Synonyms: 4-{3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzoyl}-1,4-diazepane-1-carbaldehyde

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.3339746
• LogD (pH = 7.4): -0.71819705
• Log P: 0.84135973
• Molar Refractivity: 113.1709 cm^3
• Polarizability: 43.427795 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.49
• LOG S: -0.96
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3