N-cyclopropyl-4-methoxy-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 711545
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccccn1)C(=O)NC1CC1
• InChI: InChI=1S/C22H27N3O3/c1-27-19-7-8-20(22(26)24-16-5-6-16)21(14-19)28-18-9-12-25(13-10-18)15-17-4-2-3-11-23-17/h2-4,7-8,11,14,16,18H,5-6,9-10,12-13,15H2,1H3,(H,24,26)
• InChIKey: JKRQXONUGNRMQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-cyclopropyl-4-methoxy-2-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23277438
• LogD (pH = 7.4): 1.6449013
• Log P: 1.8128629
• Molar Refractivity: 107.5553 cm^3
• Polarizability: 41.691505 Å^3
• Polar Surface Area: 63.69 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: 1.72
• LOG S: -3.98
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6