4-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 737585
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: n1c(scc1CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)NC
• Canonical SMILES: CNc1scc(n1)CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25N3O2S/c1-19(9-14-4-5-16-17(8-14)24-13-23-16)6-3-7-22(12-19)10-15-11-25-18(20-2)21-15/h4-5,8,11H,3,6-7,9-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: IPPAWUWQGYUAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.687553
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4349569
• LogD (pH = 7.4): 3.1374233
• Log P: 3.6068814
• Molar Refractivity: 100.4286 cm^3
• Polarizability: 38.588726 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -4.89
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 5