N-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide

• ChemBase ID: 580242
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3cc4c(OCO4)cc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C28H30N2O5/c1-19-23(12-15-33-19)28(32)29(2)24(16-20-6-4-3-5-7-20)21-10-13-30(14-11-21)27(31)22-8-9-25-26(17-22)35-18-34-25/h3-9,12,15,17,21,24H,10-11,13-14,16,18H2,1-2H3
• InChIKey: FUHJYRHSKXNAHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC Traditional name: N-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• Synonyms: N-{1-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N,2-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8756554
• LogD (pH = 7.4): 3.8756557
• Log P: 3.8756557
• Molar Refractivity: 132.6084 cm^3
• Polarizability: 50.296066 Å^3
• Polar Surface Area: 72.22 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 3.06
• LOG S: -4.26
• Polar Surface Area: 72.22 Å^2