1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-methoxy-4-(prop-2-en-1-yl)piperidine

• ChemBase ID: 749464
• Molecular Formular: C15H22N4OS
• Molecular Mass: 306.42638
• Monoisotopic Mass: 306.15143234
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CC1)(OC)CC=C
• Canonical SMILES: C=CCC1(OC)CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H22N4OS/c1-5-6-15(20-4)7-9-19(10-8-15)14-16-13-12(21-14)11(2)17-18(13)3/h5H,1,6-10H2,2-4H3
• InChIKey: SCMBWWMOMJSKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-methoxy-4-(prop-2-en-1-yl)piperidine
• IUPAC Traditional name: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-methoxy-4-(prop-2-en-1-yl)piperidine
• Synonyms: 5-(4-allyl-4-methoxypiperidin-1-yl)-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3807795
• LogD (pH = 7.4): 2.3808734
• Log P: 2.3808746
• Molar Refractivity: 97.0104 cm^3
• Polarizability: 32.72622 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.37
• LOG S: -3.46
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4