N-[2-(diethylamino)ethyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 520779
• Molecular Formular: C22H35N3O4
• Molecular Mass: 405.531
• Monoisotopic Mass: 405.26275662
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCCN(CC)CC)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCN(CC)CC
• InChI: InChI=1S/C22H35N3O4/c1-4-24(5-2)16-13-23-22(27)18-6-8-19(9-7-18)29-20-10-14-25(15-11-20)21(26)12-17-28-3/h6-9,20H,4-5,10-17H2,1-3H3,(H,23,27)
• InChIKey: UHTQSIQTQMRWQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(diethylamino)ethyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[2-(diethylamino)ethyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[2-(diethylamino)ethyl]-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2826908
• LogD (pH = 7.4): -0.70935005
• Log P: 0.938743
• Molar Refractivity: 114.8877 cm^3
• Polarizability: 44.165775 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -2.94
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7