5-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 863979
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1)N(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C19H23N3O3S/c1-21(2)19-20-9-15(26-19)11-22-7-3-4-14(10-22)18(23)13-5-6-16-17(8-13)25-12-24-16/h5-6,8-9,14H,3-4,7,10-12H2,1-2H3
• InChIKey: MMDLWMJVXSRFLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• Synonyms: 1,3-benzodioxol-5-yl(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.49679
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0978423
• LogD (pH = 7.4): 2.7415626
• Log P: 3.1046593
• Molar Refractivity: 101.307 cm^3
• Polarizability: 38.742123 Å^3
• Polar Surface Area: 54.9 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: 3.04
• LOG S: -2.37
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 4