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

• ChemBase ID: 855406
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C1Cc2c(C1)cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C25H30N2O3/c1-29-22-8-9-23(25(28)26-19-6-7-19)24(16-22)30-21-10-12-27(13-11-21)20-14-17-4-2-3-5-18(17)15-20/h2-5,8-9,16,19-21H,6-7,10-15H2,1H3,(H,26,28)
• InChIKey: AQDWZCLSXDASMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10946653
• LogD (pH = 7.4): 1.6760229
• Log P: 3.3373802
• Molar Refractivity: 117.9692 cm^3
• Polarizability: 45.390182 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -5.46
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5