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

• ChemBase ID: 465245
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: n1c(sc2c1CCCC2)CN1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H25N3O2S/c23-19(16-7-4-10-24-16)20-11-14-5-3-9-22(12-14)13-18-21-15-6-1-2-8-17(15)25-18/h4,7,10,14H,1-3,5-6,8-9,11-13H2,(H,20,23)
• InChIKey: DUTCALBKLBWBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56450456
• LogD (pH = 7.4): 2.2001257
• Log P: 2.5518143
• Molar Refractivity: 98.7388 cm^3
• Polarizability: 37.588356 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -4.36
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5