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

• ChemBase ID: 501544
• Molecular Formular: C22H23N3O3S
• Molecular Mass: 409.50132
• Monoisotopic Mass: 409.14601261
• SMILES: n1c(sc2c1cccc2)CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H23N3O3S/c26-22(16-7-8-18-19(10-16)28-14-27-18)23-11-15-4-3-9-25(12-15)13-21-24-17-5-1-2-6-20(17)29-21/h1-2,5-8,10,15H,3-4,9,11-14H2,(H,23,26)
• InChIKey: GVTWWAKVYFSOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[1-(1,3-benzothiazol-2-ylmethyl)-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): 0.96726996
• LogD (pH = 7.4): 2.669303
• Log P: 3.1376247
• Molar Refractivity: 110.9806 cm^3
• Polarizability: 44.19981 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: 3.05
• LOG S: -4.21
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5