N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide

• ChemBase ID: 545512
• Molecular Formular: C28H39N3O2
• Molecular Mass: 449.62816
• Monoisotopic Mass: 449.3042275
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)COc2ccccc2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN(C(=O)COc1ccccc1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C28H39N3O2/c1-29(2)15-8-16-31(28(32)22-33-27-11-4-3-5-12-27)21-23-13-17-30(18-14-23)26-19-24-9-6-7-10-25(24)20-26/h3-7,9-12,23,26H,8,13-22H2,1-2H3
• InChIKey: YOBKIWDFPRQGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.583706
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.1021297
• LogD (pH = 7.4): -0.40460244
• Log P: 3.6127684
• Molar Refractivity: 135.7224 cm^3
• Polarizability: 52.738235 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.62
• LOG S: -3.31
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 9