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

• ChemBase ID: 482999
• Molecular Formular: C22H30N2O4S
• Molecular Mass: 418.5496
• Monoisotopic Mass: 418.19262845
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2sc(cc2)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ccc(s1)C)OC
• InChI: InChI=1S/C22H30N2O4S/c1-16-4-6-19(29-16)15-24-11-8-17(9-12-24)28-21-14-18(27-3)5-7-20(21)22(25)23-10-13-26-2/h4-7,14,17H,8-13,15H2,1-3H3,(H,23,25)
• InChIKey: VYMCXSXHRXHQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-(2-methoxyethyl)-2-({1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: 4-methoxy-N-(2-methoxyethyl)-2-({1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• Synonyms: 4-methoxy-N-(2-methoxyethyl)-2-({1-[(5-methyl-2-thienyl)methyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198496
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.060394716
• LogD (pH = 7.4): 1.7971703
• Log P: 2.9952655
• Molar Refractivity: 116.0129 cm^3
• Polarizability: 44.441147 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.07
• LOG S: -4.4
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7