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

• ChemBase ID: 784474
• Molecular Formular: C24H25N3O3S
• Molecular Mass: 435.5386
• Monoisotopic Mass: 435.16166268
• SMILES: n1c(csc1CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C24H25N3O3S/c28-24(19-8-9-21-22(11-19)30-16-29-21)25-12-17-5-4-10-27(13-17)14-23-26-20(15-31-23)18-6-2-1-3-7-18/h1-3,6-9,11,15,17H,4-5,10,12-14,16H2,(H,25,28)
• InChIKey: KHRXEFUZHQGSHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5206965
• LogD (pH = 7.4): 3.2221875
• Log P: 3.6892674
• Molar Refractivity: 119.8825 cm^3
• Polarizability: 47.625496 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.55
• LOG S: -4.95
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6