3-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide

• ChemBase ID: 671361
• Molecular Formular: C22H34N2OS
• Molecular Mass: 374.58316
• Monoisotopic Mass: 374.23918472
• SMILES: s1c(ccc1CN1CC(CCC(=O)NC2CC2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C22H34N2OS/c25-22(23-19-9-10-19)13-8-17-5-4-14-24(15-17)16-20-11-12-21(26-20)18-6-2-1-3-7-18/h11-12,17-19H,1-10,13-16H2,(H,23,25)
• InChIKey: AHXBDWHZYZBKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide
• IUPAC Traditional name: 3-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide
• Synonyms: 3-{1-[(5-cyclohexyl-2-thienyl)methyl]-3-piperidinyl}-N-cyclopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.738044
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5229456
• LogD (pH = 7.4): 3.0992444
• Log P: 4.741485
• Molar Refractivity: 108.9544 cm^3
• Polarizability: 42.593235 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.54
• LOG S: -5.52
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7