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

• ChemBase ID: 410740
• Molecular Formular: C20H32N2O4
• Molecular Mass: 364.47908
• Monoisotopic Mass: 364.23620751
• SMILES: N1(CCC(Oc2cc(C(=O)NCC(O)CC)ccc2OC)CC1)C(C)C
• Canonical SMILES: CCC(CNC(=O)c1ccc(c(c1)OC1CCN(CC1)C(C)C)OC)O
• InChI: InChI=1S/C20H32N2O4/c1-5-16(23)13-21-20(24)15-6-7-18(25-4)19(12-15)26-17-8-10-22(11-9-17)14(2)3/h6-7,12,14,16-17,23H,5,8-11,13H2,1-4H3,(H,21,24)
• InChIKey: AQLOFFIIVHULEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467191
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3944856
• LogD (pH = 7.4): 0.22083478
• Log P: 1.7814041
• Molar Refractivity: 102.8131 cm^3
• Polarizability: 39.875774 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: 1.74
• LOG S: -3.37
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5