N-cyclopropyl-2-({1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase ID: 645015
• Molecular Formular: C23H26F2N2O3
• Molecular Mass: 416.4609464
• Monoisotopic Mass: 416.19114914
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(c(c1)F)F)C(=O)NC1CC1
• InChI: InChI=1S/C23H26F2N2O3/c1-29-18-5-6-19(23(28)26-16-3-4-16)22(13-18)30-17-8-10-27(11-9-17)14-15-2-7-20(24)21(25)12-15/h2,5-7,12-13,16-17H,3-4,8-11,14H2,1H3,(H,26,28)
• InChIKey: VKIBGELTYFWWSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6256676
• LogD (pH = 7.4): 3.0569053
• Log P: 3.2344673
• Molar Refractivity: 110.6672 cm^3
• Polarizability: 41.95488 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -5.11
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6