N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide

• ChemBase ID: 568834
• Molecular Formular: C29H34N2O3
• Molecular Mass: 458.59186
• Monoisotopic Mass: 458.25694296
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc4c(OCC4)cc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)Cc1ccc2c(c1)CCO2)Cc1ccccc1
• InChI: InChI=1S/C29H34N2O3/c1-21-26(13-17-33-21)29(32)30(2)27(19-22-6-4-3-5-7-22)24-10-14-31(15-11-24)20-23-8-9-28-25(18-23)12-16-34-28/h3-9,13,17-18,24,27H,10-12,14-16,19-20H2,1-2H3
• InChIKey: YUIDJTMZUHFLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC Traditional name: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• Synonyms: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N,2-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8476008
• LogD (pH = 7.4): 3.5856054
• Log P: 4.7780437
• Molar Refractivity: 136.2852 cm^3
• Polarizability: 51.908085 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.67
• LOG S: -3.73
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 7