N-(3-methylphenyl)-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 509588
• Molecular Formular: C21H28N2OS
• Molecular Mass: 356.52482
• Monoisotopic Mass: 356.19223453
• SMILES: s1c(ccc1C)CN1CCC(CCC(=O)Nc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C21H28N2OS/c1-16-4-3-5-19(14-16)22-21(24)9-7-18-10-12-23(13-11-18)15-20-8-6-17(2)25-20/h3-6,8,14,18H,7,9-13,15H2,1-2H3,(H,22,24)
• InChIKey: XPEFVANYEBVTGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(3-methylphenyl)-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-methylphenyl)-3-{1-[(5-methyl-2-thienyl)methyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7563637
• LogD (pH = 7.4): 3.0819252
• Log P: 5.127389
• Molar Refractivity: 107.4234 cm^3
• Polarizability: 40.670467 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.8
• LOG S: -5.34
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6