N-cyclopropyl-4-methoxy-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 730407
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3ccncc3)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1ccncc1)C(=O)NC1CC1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-5-2-17(22(26)24-18-3-4-18)14-21(20)28-19-8-12-25(13-9-19)15-16-6-10-23-11-7-16/h2,5-7,10-11,14,18-19H,3-4,8-9,12-13,15H2,1H3,(H,24,26)
• InChIKey: BWCZKJYPDCBLAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-cyclopropyl-4-methoxy-3-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6366646
• LogD (pH = 7.4): 1.1142292
• Log P: 1.731391
• Molar Refractivity: 108.0775 cm^3
• Polarizability: 41.689835 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: 1.44
• LOG S: -3.69
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6