N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase ID: 673708
• Molecular Formular: C21H28N2O2S
• Molecular Mass: 372.52422
• Monoisotopic Mass: 372.18714915
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCOC)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1ccc(s1)C
• InChI: InChI=1S/C21H28N2O2S/c1-16-5-10-20(26-16)15-23(12-13-25-2)21(24)18-8-6-17(7-9-18)19-4-3-11-22-14-19/h5-10,19,22H,3-4,11-15H2,1-2H3
• InChIKey: XMWUJOCVXGZRMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-4-(piperidin-3-yl)benzamide
• Synonyms: N-(2-methoxyethyl)-N-[(5-methyl-2-thienyl)methyl]-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47219148
• LogD (pH = 7.4): 1.1846446
• Log P: 3.6904967
• Molar Refractivity: 107.8761 cm^3
• Polarizability: 41.147045 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -4.22
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7