N-(1-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-3-carboxamide

• ChemBase ID: 360592
• Molecular Formular: C28H30N2O4S
• Molecular Mass: 490.6138
• Monoisotopic Mass: 490.19262845
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1)Cc1ccccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30N2O4S/c1-29(28(32)23-11-14-35-18-23)24(15-20-5-3-2-4-6-20)22-9-12-30(13-10-22)27(31)17-21-7-8-25-26(16-21)34-19-33-25/h2-8,11,14,16,18,22,24H,9-10,12-13,15,17,19H2,1H3
• InChIKey: SKQGDJFRVXSPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-3-carboxamide
• IUPAC Traditional name: N-(1-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-3-carboxamide
• Synonyms: N-{1-[1-(1,3-benzodioxol-5-ylacetyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.296456
• LogD (pH = 7.4): 4.296456
• Log P: 4.296456
• Molar Refractivity: 136.1025 cm^3
• Polarizability: 52.37457 Å^3
• Polar Surface Area: 59.08 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: 4.84
• LOG S: -4.25
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7