2-(3-hydroxypiperidin-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 534711
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C(=O)(N1CCN(C(=O)CN2CC(O)CCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CN1CCCC(C1)O
• InChI: InChI=1S/C19H27N3O4/c1-26-17-6-2-4-15(12-17)19(25)22-10-8-21(9-11-22)18(24)14-20-7-3-5-16(23)13-20/h2,4,6,12,16,23H,3,5,7-11,13-14H2,1H3
• InChIKey: WFGCQVYCXLBKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypiperidin-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-hydroxypiperidin-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
• Synonyms: 1-{2-[4-(3-methoxybenzoyl)-1-piperazinyl]-2-oxoethyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1214921
• LogD (pH = 7.4): -0.4906634
• Log P: -0.14545809
• Molar Refractivity: 98.6468 cm^3
• Polarizability: 37.86257 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.27
• LOG S: -3.38
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 4