3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine

• ChemBase ID: 527535
• Molecular Formular: C23H22N2O3S
• Molecular Mass: 406.49738
• Monoisotopic Mass: 406.13511357
• SMILES: n1c(csc1CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C23H22N2O3S/c26-23(17-8-9-20-21(11-17)28-15-27-20)18-7-4-10-25(12-18)13-22-24-19(14-29-22)16-5-2-1-3-6-16/h1-3,5-6,8-9,11,14,18H,4,7,10,12-13,15H2
• InChIKey: YBKQVNCEFDOLMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine
• Synonyms: 1,3-benzodioxol-5-yl{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.495985
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7126575
• LogD (pH = 7.4): 4.1205645
• Log P: 4.286168
• Molar Refractivity: 111.7122 cm^3
• Polarizability: 44.847275 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.38
• LOG S: -3.53
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5