N-{1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide

• ChemBase ID: 722905
• Molecular Formular: C27H30N2O3S
• Molecular Mass: 462.6037
• Monoisotopic Mass: 462.19771383
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)c2c(OC)cccc2)CC1)Cc1ccccc1)C
• Canonical SMILES: COc1ccccc1C(=O)N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1
• InChI: InChI=1S/C27H30N2O3S/c1-28(26(30)22-14-17-33-19-22)24(18-20-8-4-3-5-9-20)21-12-15-29(16-13-21)27(31)23-10-6-7-11-25(23)32-2/h3-11,14,17,19,21,24H,12-13,15-16,18H2,1-2H3
• InChIKey: IUIIWGFRZYBNKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
• IUPAC Traditional name: N-{1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
• Synonyms: N-{1-[1-(2-methoxybenzoyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5353856
• LogD (pH = 7.4): 4.535386
• Log P: 4.535386
• Molar Refractivity: 132.7474 cm^3
• Polarizability: 50.365593 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.57
• LOG S: -5.91
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6