4-methoxy-N-[(5-methylthiophen-2-yl)methyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 507466
• Molecular Formular: C22H30N2O3S
• Molecular Mass: 402.5502
• Monoisotopic Mass: 402.19771383
• SMILES: N1(CCC(Oc2cc(C(=O)NCc3sc(cc3)C)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C22H30N2O3S/c1-15(2)24-11-9-18(10-12-24)27-21-13-17(6-8-20(21)26-4)22(25)23-14-19-7-5-16(3)28-19/h5-8,13,15,18H,9-12,14H2,1-4H3,(H,23,25)
• InChIKey: SBGFKPOEYHZFQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-[(5-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-[(5-methylthiophen-2-yl)methyl]benzamide
• Synonyms: 3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxy-N-[(5-methyl-2-thienyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5602665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6398107
• LogD (pH = 7.4): 2.2551937
• Log P: 3.815624
• Molar Refractivity: 114.1368 cm^3
• Polarizability: 43.733833 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -5.18
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5