N-(3-methylphenyl)-3-{1-[4-(thiophen-2-yl)butanoyl]piperidin-4-yl}propanamide

• ChemBase ID: 474203
• Molecular Formular: C23H30N2O2S
• Molecular Mass: 398.5615
• Monoisotopic Mass: 398.20279921
• SMILES: N1(C(=O)CCCc2sccc2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C23H30N2O2S/c1-18-5-2-6-20(17-18)24-22(26)11-10-19-12-14-25(15-13-19)23(27)9-3-7-21-8-4-16-28-21/h2,4-6,8,16-17,19H,3,7,9-15H2,1H3,(H,24,26)
• InChIKey: VBIVRZMRBWEFAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.707426
• LogD (pH = 7.4): 4.7074265
• Log P: 4.7074265
• Molar Refractivity: 116.1036 cm^3
• Polarizability: 44.11059 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.59
• LOG S: -6.48
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8