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

• ChemBase ID: 340348
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C27H31N3O3/c1-29(19-21-6-5-8-26(18-21)32-2)27(31)22-9-11-24(12-10-22)33-25-13-16-30(17-14-25)20-23-7-3-4-15-28-23/h3-12,15,18,25H,13-14,16-17,19-20H2,1-2H3
• InChIKey: DMXMHSSZNGVPRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6337469
• LogD (pH = 7.4): 3.098482
• Log P: 3.2954476
• Molar Refractivity: 129.8534 cm^3
• Polarizability: 50.17138 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.28
• LOG S: -4.21
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7