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

• ChemBase ID: 542202
• Molecular Formular: C24H36N4O3
• Molecular Mass: 428.56764
• Monoisotopic Mass: 428.27874103
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C24H36N4O3/c1-27-13-8-19(9-14-27)28-15-10-20(11-16-28)31-21-6-4-5-18(17-21)23(29)26-22-7-2-3-12-25-24(22)30/h4-6,17,19-20,22H,2-3,7-16H2,1H3,(H,25,30)(H,26,29)/t22-/m0/s1
• InChIKey: QGRAPEQSSQMKSN-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC Traditional name: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-[(3S)-2-oxoazepan-3-yl]benzamide
• Synonyms: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-[(3S)-2-oxo-3-azepanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.619929
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0790687
• LogD (pH = 7.4): -1.5170062
• Log P: 0.9005423
• Molar Refractivity: 122.0893 cm^3
• Polarizability: 47.220364 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -2.71
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5