N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1-phenylcyclopropane-1-carboxamide

• ChemBase ID: 554225
• Molecular Formular: C22H23N3OS
• Molecular Mass: 377.50252
• Monoisotopic Mass: 377.15618337
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)C2(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H23N3OS/c26-20(22(12-13-22)16-7-2-1-3-8-16)23-17-9-6-14-25(15-17)21-24-18-10-4-5-11-19(18)27-21/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,23,26)
• InChIKey: CLSDEPGWVZHQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1-phenylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1-phenylcyclopropane-1-carboxamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-1-phenylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.862349
• LogD (pH = 7.4): 4.8628016
• Log P: 4.8628073
• Molar Refractivity: 107.6306 cm^3
• Polarizability: 42.67457 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.58
• LOG S: -6.35
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4