N-cyclopropyl-3-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]oxy}-4-methoxybenzamide

• ChemBase ID: 330978
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(C3Cc4c(C3)cccc4)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C1Cc2c(C1)cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C25H30N2O3/c1-29-23-9-6-19(25(28)26-20-7-8-20)16-24(23)30-22-10-12-27(13-11-22)21-14-17-4-2-3-5-18(17)15-21/h2-6,9,16,20-22H,7-8,10-15H2,1H3,(H,26,28)
• InChIKey: JPLDDYOQTCEGDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]oxy}-4-methoxybenzamide
• IUPAC Traditional name: N-cyclopropyl-3-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]oxy}-4-methoxybenzamide
• Synonyms: N-cyclopropyl-3-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]oxy}-4-methoxybenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -5.42
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.12754184
• LogD (pH = 7.4): 1.7124789
• Log P: 3.3373802
• Molar Refractivity: 117.9692 cm^3
• Polarizability: 45.389595 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.807403
• H Acceptors: 4