N-{1-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide

• ChemBase ID: 344606
• Molecular Formular: C28H30N2O4S
• Molecular Mass: 490.6138
• Monoisotopic Mass: 490.19262845
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)c2cc3c(OCCO3)cc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cscc1)C(C1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2)Cc1ccccc1
• InChI: InChI=1S/C28H30N2O4S/c1-29(27(31)23-11-16-35-19-23)24(17-20-5-3-2-4-6-20)21-9-12-30(13-10-21)28(32)22-7-8-25-26(18-22)34-15-14-33-25/h2-8,11,16,18-19,21,24H,9-10,12-15,17H2,1H3
• InChIKey: FRJCBGVHGIOZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
• IUPAC Traditional name: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
• Synonyms: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2061896
• LogD (pH = 7.4): 4.2061896
• Log P: 4.2061896
• Molar Refractivity: 137.2416 cm^3
• Polarizability: 52.16373 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.52
• LOG S: -5.82
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6