N-(3-methoxypropyl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 509461
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H29N3O3/c1-27-16-4-13-24-22(26)18-6-8-20(9-7-18)28-21-10-14-25(15-11-21)17-19-5-2-3-12-23-19/h2-3,5-9,12,21H,4,10-11,13-17H2,1H3,(H,24,26)
• InChIKey: DURDZVROJKAKDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(3-methoxypropyl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(3-methoxypropyl)-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14449577
• LogD (pH = 7.4): 1.320705
• Log P: 1.5179539
• Molar Refractivity: 109.7898 cm^3
• Polarizability: 42.433002 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -3.91
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8