3-phenyl-1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase ID: 678194
• Molecular Formular: C19H23NOS
• Molecular Mass: 313.45702
• Monoisotopic Mass: 313.15003536
• SMILES: N1(CC(C(=O)CCc2ccccc2)CCC1)Cc1sccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccs1)CCc1ccccc1
• InChI: InChI=1S/C19H23NOS/c21-19(11-10-16-6-2-1-3-7-16)17-8-4-12-20(14-17)15-18-9-5-13-22-18/h1-3,5-7,9,13,17H,4,8,10-12,14-15H2
• InChIKey: YXRRZVOYFBTKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 3-phenyl-1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]propan-1-one
• Synonyms: 3-phenyl-1-[1-(2-thienylmethyl)-3-piperidinyl]-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.996992
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7648622
• LogD (pH = 7.4): 3.5105865
• Log P: 4.6650763
• Molar Refractivity: 92.5925 cm^3
• Polarizability: 36.02557 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.48
• LOG S: -3.45
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6