N-[2-(3-hydroxypiperidin-1-yl)ethyl]-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 550419
• Molecular Formular: C23H37N3O4
• Molecular Mass: 419.55758
• Monoisotopic Mass: 419.27840668
• SMILES: N1(CCC(Oc2cc(C(=O)NCCN3CC(O)CCC3)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCCN1CCCC(C1)O
• InChI: InChI=1S/C23H37N3O4/c1-17(2)26-12-8-20(9-13-26)30-22-15-18(6-7-21(22)29-3)23(28)24-10-14-25-11-4-5-19(27)16-25/h6-7,15,17,19-20,27H,4-5,8-14,16H2,1-3H3,(H,24,28)
• InChIKey: HTFRFKIUVPZNJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide
• Synonyms: N-[2-(3-hydroxy-1-piperidinyl)ethyl]-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477884
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.098105
• LogD (pH = 7.4): -0.7589451
• Log P: 1.3265158
• Molar Refractivity: 119.1006 cm^3
• Polarizability: 46.19709 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.87
• LOG S: -2.75
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 6