2-methoxy-1-{4-[3-(piperidin-3-yl)benzoyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 787271
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C20H29N3O3/c1-26-15-19(24)22-9-4-10-23(12-11-22)20(25)17-6-2-5-16(13-17)18-7-3-8-21-14-18/h2,5-6,13,18,21H,3-4,7-12,14-15H2,1H3
• InChIKey: ZHUJUCAPMXTTLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{4-[3-(piperidin-3-yl)benzoyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{4-[3-(piperidin-3-yl)benzoyl]-1,4-diazepan-1-yl}ethanone
• Synonyms: 1-(methoxyacetyl)-4-(3-piperidin-3-ylbenzoyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.824692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.801954
• LogD (pH = 7.4): -2.0586016
• Log P: 0.414109
• Molar Refractivity: 101.9139 cm^3
• Polarizability: 38.996685 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.29
• LOG S: -3.38
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4