N1,N1-dimethyl-N3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 756185
• Molecular Formular: C17H27N5O2S
• Molecular Mass: 365.49358
• Monoisotopic Mass: 365.18854613
• SMILES: c1(nc(cs1)CNC(=O)C1CN(C(=O)N(C)C)CCC1)N1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H27N5O2S/c1-20(2)17(24)22-9-5-6-13(11-22)15(23)18-10-14-12-25-16(19-14)21-7-3-4-8-21/h12-13H,3-11H2,1-2H3,(H,18,23)
• InChIKey: SZRDFOONLRMYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1,N1-dimethyl-N3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N1,N1-dimethyl-N3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidine-1,3-dicarboxamide
• Synonyms: N~1~,N~1~-dimethyl-N~3~-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: -0.22
• LOG S: -2.99

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.099387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83907235
• LogD (pH = 7.4): 0.83944625
• Log P: 0.8394511
• Molar Refractivity: 98.4179 cm^3
• Polarizability: 37.17838 Å^3
• Polar Surface Area: 68.78 Å^2