N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 478042
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)OC)NCC1c2c(CCO1)cccc2
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C24H30N2O4/c1-26-12-9-19(10-13-26)30-21-8-7-18(15-22(21)28-2)24(27)25-16-23-20-6-4-3-5-17(20)11-14-29-23/h3-8,15,19,23H,9-14,16H2,1-2H3,(H,25,27)
• InChIKey: SPAWTNHORWOACO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.29410812
• LogD (pH = 7.4): 1.4654216
• Log P: 2.536179
• Molar Refractivity: 117.0465 cm^3
• Polarizability: 45.041348 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -4.56
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5