N-{[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 650521
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: n1c(csc1)CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1cscn1
• InChI: InChI=1S/C18H21N3O3S/c22-18(14-3-4-16-17(6-14)24-12-23-16)19-7-13-2-1-5-21(8-13)9-15-10-25-11-20-15/h3-4,6,10-11,13H,1-2,5,7-9,12H2,(H,19,22)
• InChIKey: SYGLQRTVHHLYBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]methyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.09998313
• LogD (pH = 7.4): 1.5018182
• Log P: 1.664497
• Molar Refractivity: 95.2691 cm^3
• Polarizability: 36.718185 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -2.46
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5