N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 578741
• Molecular Formular: C26H34N2O4
• Molecular Mass: 438.55916
• Monoisotopic Mass: 438.25185758
• SMILES: N1(CCC(Oc2cc(C(=O)NCC3c4c(CCO3)cccc4)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C26H34N2O4/c1-18(2)28-13-10-21(11-14-28)32-24-16-20(8-9-23(24)30-3)26(29)27-17-25-22-7-5-4-6-19(22)12-15-31-25/h4-9,16,18,21,25H,10-15,17H2,1-3H3,(H,27,29)
• InChIKey: OGLVTTUVAJVCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.669758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13367994
• LogD (pH = 7.4): 1.7490066
• Log P: 3.309562
• Molar Refractivity: 126.2139 cm^3
• Polarizability: 48.72371 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.2
• LOG S: -5.05
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5