3-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-phenylpropanamide

• ChemBase ID: 519709
• Molecular Formular: C22H25N3OS
• Molecular Mass: 379.5184
• Monoisotopic Mass: 379.17183344
• SMILES: n1c(sc2c1cccc2)CN1CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H25N3OS/c26-21(23-18-6-2-1-3-7-18)11-10-17-12-14-25(15-13-17)16-22-24-19-8-4-5-9-20(19)27-22/h1-9,17H,10-16H2,(H,23,26)
• InChIKey: AUVWPEGYUHDJHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-phenylpropanamide
• IUPAC Traditional name: 3-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-phenylpropanamide
• Synonyms: 3-[1-(1,3-benzothiazol-2-ylmethyl)-4-piperidinyl]-N-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7742252
• LogD (pH = 7.4): 3.5412664
• Log P: 4.2686176
• Molar Refractivity: 110.8337 cm^3
• Polarizability: 43.809093 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.09
• LOG S: -5.12
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6