N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 444126
• Molecular Formular: C21H34N2O4
• Molecular Mass: 378.50566
• Monoisotopic Mass: 378.25185758
• SMILES: N1(CCC(Oc2cc(C(=O)NCC(CO)(C)C)ccc2OC)CC1)C(C)C
• Canonical SMILES: OCC(CNC(=O)c1ccc(c(c1)OC1CCN(CC1)C(C)C)OC)(C)C
• InChI: InChI=1S/C21H34N2O4/c1-15(2)23-10-8-17(9-11-23)27-19-12-16(6-7-18(19)26-5)20(25)22-13-21(3,4)14-24/h6-7,12,15,17,24H,8-11,13-14H2,1-5H3,(H,22,25)
• InChIKey: MRBQNFKNJPDPFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.552352
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3019903
• LogD (pH = 7.4): 0.31329557
• Log P: 1.8739417
• Molar Refractivity: 107.495 cm^3
• Polarizability: 41.71509 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -3.33
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6