4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase ID: 674350
• Molecular Formular: C21H29N3O5
• Molecular Mass: 403.47206
• Monoisotopic Mass: 403.21072104
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)N[C@@H]2C(=O)NCCCC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C21H29N3O5/c1-28-14-19(25)24-12-9-17(10-13-24)29-16-7-5-15(6-8-16)20(26)23-18-4-2-3-11-22-21(18)27/h5-8,17-18H,2-4,9-14H2,1H3,(H,22,27)(H,23,26)/t18-/m0/s1
• InChIKey: UQYNCECDILBLLW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC Traditional name: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(3S)-2-oxoazepan-3-yl]benzamide
• Synonyms: 4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-[(3S)-2-oxo-3-azepanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647736
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.073491104
• LogD (pH = 7.4): -0.07349121
• Log P: -0.073490985
• Molar Refractivity: 107.3628 cm^3
• Polarizability: 41.331547 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.26
• LOG S: -2.53
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5