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

• ChemBase ID: 725882
• Molecular Formular: C21H34N2O5
• Molecular Mass: 394.50506
• Monoisotopic Mass: 394.2467722
• SMILES: N1(CCC(Oc2cc(C(=O)NCC(O)COCC)ccc2OC)CC1)C(C)C
• Canonical SMILES: CCOCC(CNC(=O)c1ccc(c(c1)OC1CCN(CC1)C(C)C)OC)O
• InChI: InChI=1S/C21H34N2O5/c1-5-27-14-17(24)13-22-21(25)16-6-7-19(26-4)20(12-16)28-18-8-10-23(11-9-18)15(2)3/h6-7,12,15,17-18,24H,5,8-11,13-14H2,1-4H3,(H,22,25)
• InChIKey: PTAJOINCQAKAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.987593
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9639817
• LogD (pH = 7.4): -0.34866
• Log P: 1.2119063
• Molar Refractivity: 109.3326 cm^3
• Polarizability: 42.421936 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.23
• LOG S: -3.45
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 6