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

• ChemBase ID: 590959
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: c1(C(=O)NC2CCOC2)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NC1COCC1)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H29N3O3/c1-17-2-3-22(21(14-17)23(27)25-19-8-13-28-16-19)29-20-6-11-26(12-7-20)15-18-4-9-24-10-5-18/h2-5,9-10,14,19-20H,6-8,11-13,15-16H2,1H3,(H,25,27)
• InChIKey: FJSWSGNGVSLGHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-(oxolan-3-yl)-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 5-methyl-N-(oxolan-3-yl)-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: 5-methyl-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}-N-(tetrahydro-3-furanyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.268513
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6050752
• LogD (pH = 7.4): 1.1574676
• Log P: 1.8381455
• Molar Refractivity: 113.0544 cm^3
• Polarizability: 43.470497 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -3.88
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6