4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 632188
• Molecular Formular: C23H32N2O3S
• Molecular Mass: 416.57678
• Monoisotopic Mass: 416.21336389
• SMILES: C(=O)(N(Cc1c(ccs1)C)C)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C23H32N2O3S/c1-16(2)25-11-8-19(9-12-25)28-21-14-18(6-7-20(21)27-5)23(26)24(4)15-22-17(3)10-13-29-22/h6-7,10,13-14,16,19H,8-9,11-12,15H2,1-5H3
• InChIKey: QQNRUXZBZODZCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
• Synonyms: 3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxy-N-methyl-N-[(3-methyl-2-thienyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.73154503
• LogD (pH = 7.4): 2.3473375
• Log P: 3.9068606
• Molar Refractivity: 119.0184 cm^3
• Polarizability: 45.569973 Å^3
• Polar Surface Area: 42.01 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: 3.51
• LOG S: -3.65
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5