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

• ChemBase ID: 573225
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: C(=O)(c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)N(CCOc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)CCOc1ccccc1
• InChI: InChI=1S/C27H31N3O3/c1-29(19-20-32-24-8-3-2-4-9-24)27(31)22-10-12-25(13-11-22)33-26-14-17-30(18-15-26)21-23-7-5-6-16-28-23/h2-13,16,26H,14-15,17-21H2,1H3
• InChIKey: ASFMDVAADKUQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.710914
• LogD (pH = 7.4): 3.1756992
• Log P: 3.3726952
• Molar Refractivity: 129.3298 cm^3
• Polarizability: 50.17618 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.44
• LOG S: -4.59
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 9