3-methyl-N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl}but-2-enamide

• ChemBase ID: 766684
• Molecular Formular: C19H29N3OS
• Molecular Mass: 347.51806
• Monoisotopic Mass: 347.20313356
• SMILES: n1c(sc2c1CCCC2)CN1CCC(CNC(=O)C=C(C)C)CC1
• Canonical SMILES: CC(=CC(=O)NCC1CCN(CC1)Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C19H29N3OS/c1-14(2)11-18(23)20-12-15-7-9-22(10-8-15)13-19-21-16-5-3-4-6-17(16)24-19/h11,15H,3-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: OLJUGDMCMPDDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl}but-2-enamide
• IUPAC Traditional name: 3-methyl-N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl}but-2-enamide
• Synonyms: 3-methyl-N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl}but-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.498949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9055528
• LogD (pH = 7.4): 2.57626
• Log P: 2.9821258
• Molar Refractivity: 100.3794 cm^3
• Polarizability: 38.437923 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.97
• LOG S: -5.12
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5