3-acetamido-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]propanamide

• ChemBase ID: 344161
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)CCNC(=O)C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)CCNC(=O)C)CC1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O3/c1-17(25)22-12-8-21(26)24(16-19-9-13-23(2)14-10-19)15-11-18-4-6-20(27-3)7-5-18/h4-7,19H,8-16H2,1-3H3,(H,22,25)
• InChIKey: UWYHDVSWWSEYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-acetamido-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]propanamide
• Synonyms: N~3~-acetyl-N~1~-[2-(4-methoxyphenyl)ethyl]-N~1~-[(1-methyl-4-piperidinyl)methyl]-beta-alaninamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.48
• LOG S: -1.77
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 107.8621 cm^3
• Polarizability: 41.840927 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.833411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.285162
• LogD (pH = 7.4): -0.6706142
• Log P: 0.89166325